3-(6-bromo-3-methyl-2-pyridinyl)benzoic acid

C13H10BrNO2 — CID 131988791

IUPAC3-(6-bromo-3-methyl-2-pyridinyl)benzoic acid
SMILESCc1ccc(Br)nc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C13H10BrNO2/c1-8-5-6-11(14)15-12(8)9-3-2-4-10(7-9)13(16)17/h2-7H,1H3,(H,16,17)
InChIKeyIOBIVTQWBDTNRU-UHFFFAOYSA-N
MW292.13 g/mol
LogP3.52
Rot. Bonds2

About 3-(6-bromo-3-methyl-2-pyridinyl)benzoic acid

3-(6-bromo-3-methyl-2-pyridinyl)benzoic acid (PubChem CID 131988791) has the molecular formula C13H10BrNO2 and a molecular weight of 292.13 g/mol. Its IUPAC name is 3-(6-bromo-3-methyl-2-pyridinyl)benzoic acid.

Molecular Properties

Compound Name3-(6-bromo-3-methyl-2-pyridinyl)benzoic acid
PubChem CID131988791
Molecular FormulaC13H10BrNO2
Molecular Weight292.13 g/mol
Exact Mass290.99
IUPAC Name3-(6-bromo-3-methyl-2-pyridinyl)benzoic acid
SMILESCc1ccc(Br)nc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C13H10BrNO2/c1-8-5-6-11(14)15-12(8)9-3-2-4-10(7-9)13(16)17/h2-7H,1H3,(H,16,17)
InChIKeyIOBIVTQWBDTNRU-UHFFFAOYSA-N
XLogP3.52
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.13
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-3-methyl-2-pyridinyl)benzoic acid?
The IUPAC name of 3-(6-bromo-3-methyl-2-pyridinyl)benzoic acid (CID 131988791) is 3-(6-bromo-3-methyl-2-pyridinyl)benzoic acid.
What is the SMILES notation for 3-(6-bromo-3-methyl-2-pyridinyl)benzoic acid?
The canonical SMILES for 3-(6-bromo-3-methyl-2-pyridinyl)benzoic acid is Cc1ccc(Br)nc1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(6-bromo-3-methyl-2-pyridinyl)benzoic acid?
The InChIKey is IOBIVTQWBDTNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO2/c1-8-5-6-11(14)15-12(8)9-3-2-4-10(7-9)13(16)17/h2-7H,1H3,(H,16,17).
What are the key properties of 3-(6-bromo-3-methyl-2-pyridinyl)benzoic acid?
3-(6-bromo-3-methyl-2-pyridinyl)benzoic acid has a molecular weight of 292.13 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-3-methyl-2-pyridinyl)benzoic acid is sourced from PubChem (CID 131988791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).