2-(4-bromo-2-cyanoanilino)-4,6-dimethylpyridine-3-carboxylic acid

C15H12BrN3O2 — CID 82695182

IUPAC2-(4-bromo-2-cyanoanilino)-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(Nc2ccc(Br)cc2C#N)n1
InChIInChI=1S/C15H12BrN3O2/c1-8-5-9(2)18-14(13(8)15(20)21)19-12-4-3-11(16)6-10(12)7-17/h3-6H,1-2H3,(H,18,19)(H,20,21)
InChIKeyATLKPCQXAWFRGJ-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.77
Rot. Bonds3

About 2-(4-bromo-2-cyanoanilino)-4,6-dimethylpyridine-3-carboxylic acid

2-(4-bromo-2-cyanoanilino)-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 82695182) has the molecular formula C15H12BrN3O2 and a molecular weight of 346.18 g/mol. Its IUPAC name is 2-(4-bromo-2-cyanoanilino)-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-2-cyanoanilino)-4,6-dimethylpyridine-3-carboxylic acid
PubChem CID82695182
Molecular FormulaC15H12BrN3O2
Molecular Weight346.18 g/mol
Exact Mass345.01
IUPAC Name2-(4-bromo-2-cyanoanilino)-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(Nc2ccc(Br)cc2C#N)n1
InChIInChI=1S/C15H12BrN3O2/c1-8-5-9(2)18-14(13(8)15(20)21)19-12-4-3-11(16)6-10(12)7-17/h3-6H,1-2H3,(H,18,19)(H,20,21)
InChIKeyATLKPCQXAWFRGJ-UHFFFAOYSA-N
XLogP3.77
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-cyanoanilino)-4,6-dimethylpyridine-3-carboxylic acid
CID 61003027
2-(2-bromo-4-cyanoanilino)-4,6-dimethylpyridine-3-carboxylic acid
CID 107791200
2-[(3-amino-6-methyl-2-pyridinyl)amino]-5-bromobenzonitrile
CID 82702336
2-(2-bromo-4-fluoroanilino)-4,6-dimethylpyridine-3-carboxylic acid
CID 63537312
2-(4-bromo-2-cyanoanilino)-5-methylbenzoic acid
CID 82703669
2-(4-bromo-2-cyanoanilino)-4-methylbenzoic acid
CID 82704272
2-(2-chloro-5-methylanilino)-4,6-dimethylpyridine-3-carboxylic acid
CID 107636152
5-bromo-2-[[6-(ethylamino)-2,5-dimethylpyrimidin-4-yl]amino]benzonitrile
CID 82697948
2-[(3-amino-5-methyl-2-pyridinyl)amino]-5-bromobenzonitrile
CID 82702734
2-(4-bromo-2-cyanoanilino)-5-chlorobenzoic acid
CID 82704123
N-(4-bromo-2-cyanophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 82708535
5-bromo-2-(3,4-dimethylanilino)benzonitrile
CID 114890407

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-cyanoanilino)-4,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 2-(4-bromo-2-cyanoanilino)-4,6-dimethylpyridine-3-carboxylic acid (CID 82695182) is 2-(4-bromo-2-cyanoanilino)-4,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-2-cyanoanilino)-4,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-bromo-2-cyanoanilino)-4,6-dimethylpyridine-3-carboxylic acid is Cc1cc(C)c(C(=O)O)c(Nc2ccc(Br)cc2C#N)n1.
What is the InChIKey of 2-(4-bromo-2-cyanoanilino)-4,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is ATLKPCQXAWFRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O2/c1-8-5-9(2)18-14(13(8)15(20)21)19-12-4-3-11(16)6-10(12)7-17/h3-6H,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-(4-bromo-2-cyanoanilino)-4,6-dimethylpyridine-3-carboxylic acid?
2-(4-bromo-2-cyanoanilino)-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 346.18 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-cyanoanilino)-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 82695182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).