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

C15H13BrN2O2 — CID 87383887

IUPAC2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Nc1ccc(Br)nc1
InChIInChI=1S/C15H13BrN2O2/c16-14-6-4-11(8-17-14)18-13-5-3-10(9-1-2-9)7-12(13)15(19)20/h3-9,18H,1-2H2,(H,19,20)
InChIKeyFOXFJHRIBWCTTD-UHFFFAOYSA-N
MW333.19 g/mol
LogP4.16
Rot. Bonds4

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

2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid (PubChem CID 87383887) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is 2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid.

Molecular Properties

Compound Name2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid
PubChem CID87383887
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Nc1ccc(Br)nc1
InChIInChI=1S/C15H13BrN2O2/c16-14-6-4-11(8-17-14)18-13-5-3-10(9-1-2-9)7-12(13)15(19)20/h3-9,18H,1-2H2,(H,19,20)
InChIKeyFOXFJHRIBWCTTD-UHFFFAOYSA-N
XLogP4.16
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid?
The IUPAC name of 2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid (CID 87383887) is 2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid.
What is the SMILES notation for 2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid?
The canonical SMILES for 2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid is O=C(O)c1cc(C2CC2)ccc1Nc1ccc(Br)nc1.
What is the InChIKey of 2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid?
The InChIKey is FOXFJHRIBWCTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c16-14-6-4-11(8-17-14)18-13-5-3-10(9-1-2-9)7-12(13)15(19)20/h3-9,18H,1-2H2,(H,19,20).
What are the key properties of 2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid?
2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid has a molecular weight of 333.19 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid is sourced from PubChem (CID 87383887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).