2-[(2-chloro-4-pyridinyl)carbamoyl]-3,6-dimethylbenzoic acid

C15H13ClN2O3 — CID 103429218

IUPAC2-[(2-chloro-4-pyridinyl)carbamoyl]-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(=O)Nc2ccnc(Cl)c2)c1C(=O)O
InChIInChI=1S/C15H13ClN2O3/c1-8-3-4-9(2)13(15(20)21)12(8)14(19)18-10-5-6-17-11(16)7-10/h3-7H,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyIXKPJKNHVBYKJV-UHFFFAOYSA-N
MW304.73 g/mol
LogP3.30
Rot. Bonds3

About 2-[(2-chloro-4-pyridinyl)carbamoyl]-3,6-dimethylbenzoic acid

2-[(2-chloro-4-pyridinyl)carbamoyl]-3,6-dimethylbenzoic acid (PubChem CID 103429218) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is 2-[(2-chloro-4-pyridinyl)carbamoyl]-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-pyridinyl)carbamoyl]-3,6-dimethylbenzoic acid
PubChem CID103429218
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Name2-[(2-chloro-4-pyridinyl)carbamoyl]-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(=O)Nc2ccnc(Cl)c2)c1C(=O)O
InChIInChI=1S/C15H13ClN2O3/c1-8-3-4-9(2)13(15(20)21)12(8)14(19)18-10-5-6-17-11(16)7-10/h3-7H,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyIXKPJKNHVBYKJV-UHFFFAOYSA-N
XLogP3.30
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(3-iodo-4-methylphenyl)pyridine-4-carboxamide;2-chloropyridine-4-carboxylic acid
CID 158279059
5-amino-N-(2-chloro-4-pyridinyl)-2,4-dimethylbenzamide
CID 102705824
N-(2-chloro-4-pyridinyl)pyrimidine-4-carboxamide
CID 140508287
N-(2-chloro-4-pyridinyl)-2-hydroxy-5-methylbenzamide
CID 114053486
N,N'-bis(2-chloro-4-pyridinyl)propanediamide
CID 86045636
N-(2-chloro-4-pyridinyl)-2,2-dimethylpropanamide
CID 58398271
N-(2-chloro-4-pyridinyl)-4-(3,5-difluorophenyl)-6-methylpyridine-2-carboxamide
CID 87293309
2-chloro-6-methyl-N-pyridin-4-ylbenzamide
CID 59618146
1-(2-chloro-4-pyridinyl)-3-(3-methoxypropyl)urea
CID 134098121
3-(2-chloro-4-pyridinyl)-1-methyl-1-phenylurea
CID 134114152
3-bromo-4-chloro-N-(2-chloro-4-pyridinyl)benzamide
CID 107999613
4-[(3-chloro-4-methylphenyl)carbamoylamino]pyridine-2-carboxylic acid
CID 63651885

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-pyridinyl)carbamoyl]-3,6-dimethylbenzoic acid?
The IUPAC name of 2-[(2-chloro-4-pyridinyl)carbamoyl]-3,6-dimethylbenzoic acid (CID 103429218) is 2-[(2-chloro-4-pyridinyl)carbamoyl]-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-[(2-chloro-4-pyridinyl)carbamoyl]-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-[(2-chloro-4-pyridinyl)carbamoyl]-3,6-dimethylbenzoic acid is Cc1ccc(C)c(C(=O)Nc2ccnc(Cl)c2)c1C(=O)O.
What is the InChIKey of 2-[(2-chloro-4-pyridinyl)carbamoyl]-3,6-dimethylbenzoic acid?
The InChIKey is IXKPJKNHVBYKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3/c1-8-3-4-9(2)13(15(20)21)12(8)14(19)18-10-5-6-17-11(16)7-10/h3-7H,1-2H3,(H,20,21)(H,17,18,19).
What are the key properties of 2-[(2-chloro-4-pyridinyl)carbamoyl]-3,6-dimethylbenzoic acid?
2-[(2-chloro-4-pyridinyl)carbamoyl]-3,6-dimethylbenzoic acid has a molecular weight of 304.73 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-pyridinyl)carbamoyl]-3,6-dimethylbenzoic acid is sourced from PubChem (CID 103429218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).