2-[(3-cyano-6-methylquinolin-4-yl)amino]benzoic acid

C18H13N3O2 — CID 167600659

IUPAC2-[(3-cyano-6-methylquinolin-4-yl)amino]benzoic acid
SMILESCc1ccc2ncc(C#N)c(Nc3ccccc3C(=O)O)c2c1
InChIInChI=1S/C18H13N3O2/c1-11-6-7-15-14(8-11)17(12(9-19)10-20-15)21-16-5-3-2-4-13(16)18(22)23/h2-8,10H,1H3,(H,20,21)(H,22,23)
InChIKeyLWMLXEJIFGQDOQ-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.86
Rot. Bonds3

About 2-[(3-cyano-6-methylquinolin-4-yl)amino]benzoic acid

2-[(3-cyano-6-methylquinolin-4-yl)amino]benzoic acid (PubChem CID 167600659) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-[(3-cyano-6-methylquinolin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(3-cyano-6-methylquinolin-4-yl)amino]benzoic acid
PubChem CID167600659
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name2-[(3-cyano-6-methylquinolin-4-yl)amino]benzoic acid
SMILESCc1ccc2ncc(C#N)c(Nc3ccccc3C(=O)O)c2c1
InChIInChI=1S/C18H13N3O2/c1-11-6-7-15-14(8-11)17(12(9-19)10-20-15)21-16-5-3-2-4-13(16)18(22)23/h2-8,10H,1H3,(H,20,21)(H,22,23)
InChIKeyLWMLXEJIFGQDOQ-UHFFFAOYSA-N
XLogP3.86
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-bromo-3-cyanoquinolin-4-yl)amino]benzoic acid
CID 155235404
2-[(6-methyl-3-sulfamoylquinolin-4-yl)amino]benzoic acid
CID 167595416
2-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]benzamide
CID 22466655
4-(2-bromo-4-methylanilino)quinoline-3-carbonitrile
CID 43668917
4-(2-chloro-5-methylanilino)quinoline-3-carbonitrile
CID 107635172
2-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]quinolin-4-yl]amino]benzoic acid
CID 167649554
4-(2-methylanilino)quinoline-3-carbonitrile
CID 10015424
6-methyl-4-phenylquinoline-3-carbonitrile
CID 141436065
6-methyl-4-(4-propan-2-ylanilino)quinoline-3-carbonitrile;hydrochloride
CID 146055600
acetonitrile;2-aminobenzoic acid;tert-butyl 4-(4-chloro-6-methylquinoline-3-carbonyl)piperazine-1-carboxylate;2-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]quinolin-4-yl]amino]benzoic acid
CID 167649553
6-methyl-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile;hydrochloride
CID 45283848
4-(2-hydroxy-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 22466676

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6-methylquinolin-4-yl)amino]benzoic acid?
The IUPAC name of 2-[(3-cyano-6-methylquinolin-4-yl)amino]benzoic acid (CID 167600659) is 2-[(3-cyano-6-methylquinolin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-[(3-cyano-6-methylquinolin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-[(3-cyano-6-methylquinolin-4-yl)amino]benzoic acid is Cc1ccc2ncc(C#N)c(Nc3ccccc3C(=O)O)c2c1.
What is the InChIKey of 2-[(3-cyano-6-methylquinolin-4-yl)amino]benzoic acid?
The InChIKey is LWMLXEJIFGQDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c1-11-6-7-15-14(8-11)17(12(9-19)10-20-15)21-16-5-3-2-4-13(16)18(22)23/h2-8,10H,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[(3-cyano-6-methylquinolin-4-yl)amino]benzoic acid?
2-[(3-cyano-6-methylquinolin-4-yl)amino]benzoic acid has a molecular weight of 303.32 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-6-methylquinolin-4-yl)amino]benzoic acid is sourced from PubChem (CID 167600659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).