2-bromo-5-[(3-cyano-6-methyl-2-pyridinyl)amino]benzoic acid

C14H10BrN3O2 — CID 115296132

IUPAC2-bromo-5-[(3-cyano-6-methyl-2-pyridinyl)amino]benzoic acid
SMILESCc1ccc(C#N)c(Nc2ccc(Br)c(C(=O)O)c2)n1
InChIInChI=1S/C14H10BrN3O2/c1-8-2-3-9(7-16)13(17-8)18-10-4-5-12(15)11(6-10)14(19)20/h2-6H,1H3,(H,17,18)(H,19,20)
InChIKeyDIAFAGRGQQRAOW-UHFFFAOYSA-N
MW332.16 g/mol
LogP3.47
Rot. Bonds3

About 2-bromo-5-[(3-cyano-6-methyl-2-pyridinyl)amino]benzoic acid

2-bromo-5-[(3-cyano-6-methyl-2-pyridinyl)amino]benzoic acid (PubChem CID 115296132) has the molecular formula C14H10BrN3O2 and a molecular weight of 332.16 g/mol. Its IUPAC name is 2-bromo-5-[(3-cyano-6-methyl-2-pyridinyl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(3-cyano-6-methyl-2-pyridinyl)amino]benzoic acid
PubChem CID115296132
Molecular FormulaC14H10BrN3O2
Molecular Weight332.16 g/mol
Exact Mass331.00
IUPAC Name2-bromo-5-[(3-cyano-6-methyl-2-pyridinyl)amino]benzoic acid
SMILESCc1ccc(C#N)c(Nc2ccc(Br)c(C(=O)O)c2)n1
InChIInChI=1S/C14H10BrN3O2/c1-8-2-3-9(7-16)13(17-8)18-10-4-5-12(15)11(6-10)14(19)20/h2-6H,1H3,(H,17,18)(H,19,20)
InChIKeyDIAFAGRGQQRAOW-UHFFFAOYSA-N
XLogP3.47
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]benzoic acid
CID 115296144
2-bromo-5-(5-chloro-2-cyanoanilino)benzoic acid
CID 115296181
2-chloro-5-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoic acid
CID 60860716
2-bromo-5-[(4-cyanopyrimidin-2-yl)amino]benzoic acid
CID 107543129
N-(3-cyano-6-methyl-2-pyridinyl)acetamide
CID 130007246
5-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]amino]-2-hydroxybenzoic acid
CID 21004485
2-(4-fluoro-3-methoxyanilino)-6-methylpyridine-3-carbonitrile
CID 114839862
2-bromo-5-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]benzoic acid
CID 105362170
4-(3-bromo-4-cyanoanilino)benzoic acid
CID 107275336
2-(4-chloroanilino)-6-methylpyridine-3-carboxylic acid
CID 175617205
5-[(4-cyano-6-methyl-2-pyridinyl)amino]-2-methylbenzoic acid
CID 114765404
2-(2-cyano-4-fluoroanilino)-6-methylpyridine-3-carbonitrile
CID 82016543

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(3-cyano-6-methyl-2-pyridinyl)amino]benzoic acid?
The IUPAC name of 2-bromo-5-[(3-cyano-6-methyl-2-pyridinyl)amino]benzoic acid (CID 115296132) is 2-bromo-5-[(3-cyano-6-methyl-2-pyridinyl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(3-cyano-6-methyl-2-pyridinyl)amino]benzoic acid?
The canonical SMILES for 2-bromo-5-[(3-cyano-6-methyl-2-pyridinyl)amino]benzoic acid is Cc1ccc(C#N)c(Nc2ccc(Br)c(C(=O)O)c2)n1.
What is the InChIKey of 2-bromo-5-[(3-cyano-6-methyl-2-pyridinyl)amino]benzoic acid?
The InChIKey is DIAFAGRGQQRAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2/c1-8-2-3-9(7-16)13(17-8)18-10-4-5-12(15)11(6-10)14(19)20/h2-6H,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-bromo-5-[(3-cyano-6-methyl-2-pyridinyl)amino]benzoic acid?
2-bromo-5-[(3-cyano-6-methyl-2-pyridinyl)amino]benzoic acid has a molecular weight of 332.16 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(3-cyano-6-methyl-2-pyridinyl)amino]benzoic acid is sourced from PubChem (CID 115296132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).