P-4000--PROHIBITED

General Information

Mainterm	P-4000--PROHIBITED
Doc Type	BAN
CAS Reg.No.(or other ID)	553-79-7
Regnum	189.175

From www.fda.gov

Computed Descriptors

2D Structure
CID	11118
IUPAC Name	5-nitro-2-propoxyaniline
InChI	InChI=1S/C9H12N2O3/c1-2-5-14-9-4-3-7(11(12)13)6-8(9)10/h3-4,6H,2,5,10H2,1H3
InChI Key	RXQCEGOUSFBKPI-UHFFFAOYSA-N
Canonical SMILES	CCCOC1=C(C=C(C=C1)[N+](=O)[O-])N
Molecular Formula	C9H12N2O3
Wikipedia	5-nitro-2-propoxyaniline

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	196.206
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Complexity	193.0
CACTVS Substructure Key Fingerprint	A A A D c c B z M 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 U A A A A C A y h k A I y x o B Q R A C B A C R C Q w C C C A A g I g A o i A A H b I o O J i K E 8 d u D O C D k 0 B E I 6 A e w Q A A A A E A A A A Q A E A A A g A A A C A A g A A A A A A A A A A = =
Topological Polar Surface Area	81.1
Monoisotopic Mass	196.085
Exact Mass	196.085
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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	Nitrobenzenes
Intermediate Tree Nodes	Not available
Direct Parent	Nitrophenyl ethers
Alternative Parents	Organopnictogen compounds Alkyl aryl ethers Phenoxy compounds Aminophenyl ethers Hydrocarbon derivatives Nitroaromatic compounds Organic oxoazanium compounds Organic oxides Organic zwitterions Aniline and substituted anilines Primary amines Propargyl-type 1,3-dipolar organic compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Nitrophenyl ether - Aminophenyl ether - Phenoxy compound - Nitroaromatic compound - Phenol ether - Aniline or substituted anilines - Alkyl aryl ether - C-nitro compound - Organic nitro compound - Ether - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic zwitterion - Primary amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.

From ClassyFire