5-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoic acid

C15H13BrN2O3 — CID 76900677

IUPAC5-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoic acid
SMILESCc1ccc(NC(=O)c2ccc(Br)cc2C(=O)O)nc1C
InChIInChI=1S/C15H13BrN2O3/c1-8-3-6-13(17-9(8)2)18-14(19)11-5-4-10(16)7-12(11)15(20)21/h3-7H,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyPZEUNCMGFDMDFD-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.41
Rot. Bonds3

About 5-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoic acid

5-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoic acid (PubChem CID 76900677) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is 5-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoic acid
PubChem CID76900677
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name5-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoic acid
SMILESCc1ccc(NC(=O)c2ccc(Br)cc2C(=O)O)nc1C
InChIInChI=1S/C15H13BrN2O3/c1-8-3-6-13(17-9(8)2)18-14(19)11-5-4-10(16)7-12(11)15(20)21/h3-7H,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyPZEUNCMGFDMDFD-UHFFFAOYSA-N
XLogP3.41
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoic acid?
The IUPAC name of 5-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoic acid (CID 76900677) is 5-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoic acid?
The canonical SMILES for 5-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoic acid is Cc1ccc(NC(=O)c2ccc(Br)cc2C(=O)O)nc1C.
What is the InChIKey of 5-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoic acid?
The InChIKey is PZEUNCMGFDMDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c1-8-3-6-13(17-9(8)2)18-14(19)11-5-4-10(16)7-12(11)15(20)21/h3-7H,1-2H3,(H,20,21)(H,17,18,19).
What are the key properties of 5-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoic acid?
5-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoic acid has a molecular weight of 349.18 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoic acid is sourced from PubChem (CID 76900677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).