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

C14H11BrN2O3 — CID 72947276

IUPAC5-bromo-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoic acid
SMILESCc1cccc(NC(=O)c2ccc(Br)cc2C(=O)O)n1
InChIInChI=1S/C14H11BrN2O3/c1-8-3-2-4-12(16-8)17-13(18)10-6-5-9(15)7-11(10)14(19)20/h2-7H,1H3,(H,19,20)(H,16,17,18)
InChIKeyYFXRITGJMFWXMO-UHFFFAOYSA-N
MW335.16 g/mol
LogP3.10
Rot. Bonds3

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

5-bromo-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoic acid (PubChem CID 72947276) has the molecular formula C14H11BrN2O3 and a molecular weight of 335.16 g/mol. Its IUPAC name is 5-bromo-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoic acid
PubChem CID72947276
Molecular FormulaC14H11BrN2O3
Molecular Weight335.16 g/mol
Exact Mass334.00
IUPAC Name5-bromo-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoic acid
SMILESCc1cccc(NC(=O)c2ccc(Br)cc2C(=O)O)n1
InChIInChI=1S/C14H11BrN2O3/c1-8-3-2-4-12(16-8)17-13(18)10-6-5-9(15)7-11(10)14(19)20/h2-7H,1H3,(H,19,20)(H,16,17,18)
InChIKeyYFXRITGJMFWXMO-UHFFFAOYSA-N
XLogP3.10
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoic acid?
The IUPAC name of 5-bromo-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoic acid (CID 72947276) is 5-bromo-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoic acid?
The canonical SMILES for 5-bromo-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoic acid is Cc1cccc(NC(=O)c2ccc(Br)cc2C(=O)O)n1.
What is the InChIKey of 5-bromo-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoic acid?
The InChIKey is YFXRITGJMFWXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O3/c1-8-3-2-4-12(16-8)17-13(18)10-6-5-9(15)7-11(10)14(19)20/h2-7H,1H3,(H,19,20)(H,16,17,18).
What are the key properties of 5-bromo-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoic acid?
5-bromo-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoic acid has a molecular weight of 335.16 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoic acid is sourced from PubChem (CID 72947276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).