2-[(6-bromo-3-cyanoquinolin-4-yl)amino]benzoic acid

C17H10BrN3O2 — CID 155235404

IUPAC2-[(6-bromo-3-cyanoquinolin-4-yl)amino]benzoic acid
SMILESN#Cc1cnc2ccc(Br)cc2c1Nc1ccccc1C(=O)O
InChIInChI=1S/C17H10BrN3O2/c18-11-5-6-14-13(7-11)16(10(8-19)9-20-14)21-15-4-2-1-3-12(15)17(22)23/h1-7,9H,(H,20,21)(H,22,23)
InChIKeyKNUZVRIQKUDNQH-UHFFFAOYSA-N
MW368.19 g/mol
LogP4.31
Rot. Bonds3

About 2-[(6-bromo-3-cyanoquinolin-4-yl)amino]benzoic acid

2-[(6-bromo-3-cyanoquinolin-4-yl)amino]benzoic acid (PubChem CID 155235404) has the molecular formula C17H10BrN3O2 and a molecular weight of 368.19 g/mol. Its IUPAC name is 2-[(6-bromo-3-cyanoquinolin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(6-bromo-3-cyanoquinolin-4-yl)amino]benzoic acid
PubChem CID155235404
Molecular FormulaC17H10BrN3O2
Molecular Weight368.19 g/mol
Exact Mass367.00
IUPAC Name2-[(6-bromo-3-cyanoquinolin-4-yl)amino]benzoic acid
SMILESN#Cc1cnc2ccc(Br)cc2c1Nc1ccccc1C(=O)O
InChIInChI=1S/C17H10BrN3O2/c18-11-5-6-14-13(7-11)16(10(8-19)9-20-14)21-15-4-2-1-3-12(15)17(22)23/h1-7,9H,(H,20,21)(H,22,23)
InChIKeyKNUZVRIQKUDNQH-UHFFFAOYSA-N
XLogP4.31
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-cyano-6-methylquinolin-4-yl)amino]benzoic acid
CID 167600659
2-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]benzamide
CID 22466655
6-bromo-4-(propylamino)quinoline-3-carbonitrile
CID 62190068
4-bromo-2-(2-carboxyanilino)benzoic acid
CID 13257846
N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]propanamide
CID 22466666
4-(4-bromoanilino)-6-nitroquinoline-3-carbonitrile
CID 22466762
2-(5-bromo-2-cyanoanilino)pyridine-3-carboxylic acid
CID 107799260
2-[(6-methyl-3-sulfamoylquinolin-4-yl)amino]benzoic acid
CID 167595416
4-(2-methylanilino)quinoline-3-carbonitrile
CID 10015424
2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid;methane
CID 167565447
4-(2-bromo-4-methylanilino)quinoline-3-carbonitrile
CID 43668917
4-(2-bromo-5-fluoroanilino)quinoline-3-carbonitrile
CID 107635350

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-3-cyanoquinolin-4-yl)amino]benzoic acid?
The IUPAC name of 2-[(6-bromo-3-cyanoquinolin-4-yl)amino]benzoic acid (CID 155235404) is 2-[(6-bromo-3-cyanoquinolin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-[(6-bromo-3-cyanoquinolin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-[(6-bromo-3-cyanoquinolin-4-yl)amino]benzoic acid is N#Cc1cnc2ccc(Br)cc2c1Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[(6-bromo-3-cyanoquinolin-4-yl)amino]benzoic acid?
The InChIKey is KNUZVRIQKUDNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrN3O2/c18-11-5-6-14-13(7-11)16(10(8-19)9-20-14)21-15-4-2-1-3-12(15)17(22)23/h1-7,9H,(H,20,21)(H,22,23).
What are the key properties of 2-[(6-bromo-3-cyanoquinolin-4-yl)amino]benzoic acid?
2-[(6-bromo-3-cyanoquinolin-4-yl)amino]benzoic acid has a molecular weight of 368.19 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-3-cyanoquinolin-4-yl)amino]benzoic acid is sourced from PubChem (CID 155235404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).