2-chloro-5-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoic acid

C15H12ClN3O2 — CID 60860716

IUPAC2-chloro-5-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoic acid
SMILESCc1cc(C)c(C#N)c(Nc2ccc(Cl)c(C(=O)O)c2)n1
InChIInChI=1S/C15H12ClN3O2/c1-8-5-9(2)18-14(12(8)7-17)19-10-3-4-13(16)11(6-10)15(20)21/h3-6H,1-2H3,(H,18,19)(H,20,21)
InChIKeyJACPVTMIOBJOGM-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.67
Rot. Bonds3

About 2-chloro-5-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoic acid

2-chloro-5-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoic acid (PubChem CID 60860716) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-chloro-5-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoic acid
PubChem CID60860716
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name2-chloro-5-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoic acid
SMILESCc1cc(C)c(C#N)c(Nc2ccc(Cl)c(C(=O)O)c2)n1
InChIInChI=1S/C15H12ClN3O2/c1-8-5-9(2)18-14(12(8)7-17)19-10-3-4-13(16)11(6-10)15(20)21/h3-6H,1-2H3,(H,18,19)(H,20,21)
InChIKeyJACPVTMIOBJOGM-UHFFFAOYSA-N
XLogP3.67
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-methylanilino)-4,6-dimethylpyridine-3-carbonitrile
CID 55195359
2-(3,5-dichloroanilino)-4,6-dimethylpyridine-3-carbonitrile
CID 784964
4,6-dimethyl-2-(4-propan-2-ylanilino)pyridine-3-carbonitrile
CID 60710577
2-(4-fluoroanilino)-4,6-dimethylpyridine-3-carbonitrile
CID 706821
4,6-dimethyl-2-(4-methylsulfonylanilino)pyridine-3-carbonitrile
CID 61175342
2-chloro-5-[(3-chloro-4-cyano-2-pyridinyl)amino]benzoic acid
CID 107056312
2-(3-iodoanilino)-4,6-dimethylpyridine-3-carbonitrile
CID 63511438
5-[(4-cyano-6-methyl-2-pyridinyl)amino]-2-methylbenzoic acid
CID 114765404
2-bromo-5-[(3-cyano-6-methyl-2-pyridinyl)amino]benzoic acid
CID 115296132
2-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid
CID 115972944
(3-cyano-4,6-dimethyl-2-pyridinyl)cyanamide
CID 11008385
4,6-dimethyl-2-(3-propan-2-ylanilino)pyridine-3-carbonitrile
CID 63510093

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoic acid?
The IUPAC name of 2-chloro-5-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoic acid (CID 60860716) is 2-chloro-5-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoic acid is Cc1cc(C)c(C#N)c(Nc2ccc(Cl)c(C(=O)O)c2)n1.
What is the InChIKey of 2-chloro-5-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoic acid?
The InChIKey is JACPVTMIOBJOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c1-8-5-9(2)18-14(12(8)7-17)19-10-3-4-13(16)11(6-10)15(20)21/h3-6H,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-chloro-5-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoic acid?
2-chloro-5-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoic acid has a molecular weight of 301.73 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoic acid is sourced from PubChem (CID 60860716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).