MUSK AMBRETTE

General Information

Mainterm	MUSK AMBRETTE
Doc Type	ASP
CAS Reg.No.(or other ID)	83-66-9
Regnum

From www.fda.gov

Computed Descriptors

2D Structure
CID	6753
IUPAC Name	1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene
InChI	InChI=1S/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H3
InChI Key	SUAUILGSCPYJCS-UHFFFAOYSA-N
Canonical SMILES	CC1=C(C=C(C(=C1[N+](=O)[O-])OC)C(C)(C)C)[N+](=O)[O-]
Molecular Formula	C12H16N2O5
Wikipedia	6-tert-butyl-3-methyl-2,4-dinitroanisole

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	268.269
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Complexity	355.0
CACTVS Substructure Key Fingerprint	A A A D c e B z O A A A A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A B A A A A H g A E A A A A D g y B m A I y x o A Q R A C B A i R C Q w C C C A A g I g A g i A A F b I o O J i K E 8 N u B M C B k w F E I 6 A e w w P A P w E A B Q A Q K E A C A g A K A C B Q g A A A A A A A A A A = =
Topological Polar Surface Area	101.0
Monoisotopic Mass	268.106
Exact Mass	268.106
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	19
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Toluenes
Intermediate Tree Nodes	Nitrotoluenes
Direct Parent	Dinitrotoluenes
Alternative Parents	Organopnictogen compounds Alkyl aryl ethers Methoxybenzenes Phenoxy compounds Methoxyanilines Hydrocarbon derivatives Organic oxoazanium compounds Organic oxides Nitrophenyl ethers Anisoles Phenylpropanes Propargyl-type 1,3-dipolar organic compounds Nitroaromatic compounds Organonitrogen compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Dinitrotoluene - Nitrophenyl ether - Nitrobenzene - Methoxyaniline - Phenylpropane - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - C-nitro compound - Organic nitro compound - Ether - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as dinitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups.

From ClassyFire