3-Amino-4-(2-chlorophenyl)-6-nitroquinolin-2(1H)-one - CAS 55198-89-5

Name: 3-Amino-4-(2-chlorophenyl)-6-nitroquinolin-2(1H)-one
Brand: BOC Sciences
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Catalog:	BB028942
Product Name:	3-Amino-4-(2-chlorophenyl)-6-nitroquinolin-2(1H)-one
CAS:	55198-89-5
Synonyms:	3-amino-4-(2-chlorophenyl)-6-nitro-1H-quinolin-2-one; 3-amino-4-(2-chlorophenyl)-6-nitro-1H-quinolin-2-one

Technical Data

IUPAC Name:	3-amino-4-(2-chlorophenyl)-6-nitro-1H-quinolin-2-one
Description:	3-Amino-4-(2-chlorophenyl)-6-nitroquinolin-2(1H)-one (CAS# 55198-89-5) is an impurity of Clonazepam (C587080), antiepileptic agent with anxiolytic and antimanic properties.
Molecular Weight:	315.71
Molecular Formula:	C15H10ClN3O3
Canonical SMILES:	C1=CC=C(C(=C1)C2=C(C(=O)NC3=C2C=C(C=C3)[N+](=O)[O-])N)Cl
InChI:	InChI=1S/C15H10ClN3O3/c16-11-4-2-1-3-9(11)13-10-7-8(19(21)22)5-6-12(10)18-15(20)14(13)17/h1-7H,17H2,(H,18,20)
InChI Key:	GYAWOVGCEQLWHW-UHFFFAOYSA-N
LogP:	4.85560

GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P201, P202, P264, P270, P273, P281, P301+P312, P308+P313, P330, P405, and P501
Signal Word:	Warning

Complexity:	517
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	315.0410689
Formal Charge:	0
Heavy Atom Count:	22
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	315.0410689
Rotatable Bond Count:	1
Topological Polar Surface Area:	101 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5