2-[(6-bromo-5-methyl-3-pyridinyl)amino]-5-chlorobenzoic acid

C13H10BrClN2O2 — CID 86657260

IUPAC2-[(6-bromo-5-methyl-3-pyridinyl)amino]-5-chlorobenzoic acid
SMILESCc1cc(Nc2ccc(Cl)cc2C(=O)O)cnc1Br
InChIInChI=1S/C13H10BrClN2O2/c1-7-4-9(6-16-12(7)14)17-11-3-2-8(15)5-10(11)13(18)19/h2-6,17H,1H3,(H,18,19)
InChIKeyRQPZVAVSJZGEDR-UHFFFAOYSA-N
MW341.59 g/mol
LogP4.25
Rot. Bonds3

About 2-[(6-bromo-5-methyl-3-pyridinyl)amino]-5-chlorobenzoic acid

2-[(6-bromo-5-methyl-3-pyridinyl)amino]-5-chlorobenzoic acid (PubChem CID 86657260) has the molecular formula C13H10BrClN2O2 and a molecular weight of 341.59 g/mol. Its IUPAC name is 2-[(6-bromo-5-methyl-3-pyridinyl)amino]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[(6-bromo-5-methyl-3-pyridinyl)amino]-5-chlorobenzoic acid
PubChem CID86657260
Molecular FormulaC13H10BrClN2O2
Molecular Weight341.59 g/mol
Exact Mass339.96
IUPAC Name2-[(6-bromo-5-methyl-3-pyridinyl)amino]-5-chlorobenzoic acid
SMILESCc1cc(Nc2ccc(Cl)cc2C(=O)O)cnc1Br
InChIInChI=1S/C13H10BrClN2O2/c1-7-4-9(6-16-12(7)14)17-11-3-2-8(15)5-10(11)13(18)19/h2-6,17H,1H3,(H,18,19)
InChIKeyRQPZVAVSJZGEDR-UHFFFAOYSA-N
XLogP4.25
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.59
LogP ≤ 54.25
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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Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-5-methyl-3-pyridinyl)amino]-5-chlorobenzoic acid?
The IUPAC name of 2-[(6-bromo-5-methyl-3-pyridinyl)amino]-5-chlorobenzoic acid (CID 86657260) is 2-[(6-bromo-5-methyl-3-pyridinyl)amino]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[(6-bromo-5-methyl-3-pyridinyl)amino]-5-chlorobenzoic acid?
The canonical SMILES for 2-[(6-bromo-5-methyl-3-pyridinyl)amino]-5-chlorobenzoic acid is Cc1cc(Nc2ccc(Cl)cc2C(=O)O)cnc1Br.
What is the InChIKey of 2-[(6-bromo-5-methyl-3-pyridinyl)amino]-5-chlorobenzoic acid?
The InChIKey is RQPZVAVSJZGEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O2/c1-7-4-9(6-16-12(7)14)17-11-3-2-8(15)5-10(11)13(18)19/h2-6,17H,1H3,(H,18,19).
What are the key properties of 2-[(6-bromo-5-methyl-3-pyridinyl)amino]-5-chlorobenzoic acid?
2-[(6-bromo-5-methyl-3-pyridinyl)amino]-5-chlorobenzoic acid has a molecular weight of 341.59 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-5-methyl-3-pyridinyl)amino]-5-chlorobenzoic acid is sourced from PubChem (CID 86657260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).