4-NITROBIPHENYL

General Information

Mainterm	4-NITROBIPHENYL
CAS Reg.No.(or other ID)	92-93-3
Regnum	175.105

From www.fda.gov

Computed Descriptors

2D Structure
CID	7114
IUPAC Name	1-nitro-4-phenylbenzene
InChI	InChI=1S/C12H9NO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
InChI Key	BAJQRLZAPXASRD-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)C2=CC=C(C=C2)[N+](=O)[O-]
Molecular Formula	C12H9NO2
Wikipedia	p-nitrobiphenyl

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	199.209
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Complexity	210.0
CACTVS Substructure Key Fingerprint	A A A D c c B y 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 Y A A A A A A A A A A B Q A A A H A A E A A A A D A i B G A A w w I A Q Q A C B A i R C Q w C C A A A g A g A o i A A A Z I o I I C K A k Z G A I A B g g A A I y A c Q g M A O i A A A A A A A A A A Q A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	45.8
Monoisotopic Mass	199.063
Exact Mass	199.063
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
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	Biphenyls and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Biphenyls and derivatives
Alternative Parents	Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Nitrobenzenes Hydrocarbon derivatives Nitroaromatic compounds Organic oxoazanium compounds Organic oxides Organonitrogen compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Biphenyl - Nitrobenzene - Nitroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

From ClassyFire