3-(6-bromo-3-pyridinyl)-1H-benzimidazol-2-one

C12H8BrN3O — CID 146172987

IUPAC3-(6-bromo-3-pyridinyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1-c1ccc(Br)nc1
InChIInChI=1S/C12H8BrN3O/c13-11-6-5-8(7-14-11)16-10-4-2-1-3-9(10)15-12(16)17/h1-7H,(H,15,17)
InChIKeyYCZUWIBQXDFYAL-UHFFFAOYSA-N
MW290.12 g/mol
LogP2.48
Rot. Bonds1

About 3-(6-bromo-3-pyridinyl)-1H-benzimidazol-2-one

3-(6-bromo-3-pyridinyl)-1H-benzimidazol-2-one (PubChem CID 146172987) has the molecular formula C12H8BrN3O and a molecular weight of 290.12 g/mol. Its IUPAC name is 3-(6-bromo-3-pyridinyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(6-bromo-3-pyridinyl)-1H-benzimidazol-2-one
PubChem CID146172987
Molecular FormulaC12H8BrN3O
Molecular Weight290.12 g/mol
Exact Mass288.99
IUPAC Name3-(6-bromo-3-pyridinyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1-c1ccc(Br)nc1
InChIInChI=1S/C12H8BrN3O/c13-11-6-5-8(7-14-11)16-10-4-2-1-3-9(10)15-12(16)17/h1-7H,(H,15,17)
InChIKeyYCZUWIBQXDFYAL-UHFFFAOYSA-N
XLogP2.48
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(6-bromo-3-pyridinyl)-1H-benzimidazol-2-one 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 3-(6-bromo-3-pyridinyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-(6-bromo-3-pyridinyl)-1H-benzimidazol-2-one (CID 146172987) is 3-(6-bromo-3-pyridinyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(6-bromo-3-pyridinyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-(6-bromo-3-pyridinyl)-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1-c1ccc(Br)nc1.
What is the InChIKey of 3-(6-bromo-3-pyridinyl)-1H-benzimidazol-2-one?
The InChIKey is YCZUWIBQXDFYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O/c13-11-6-5-8(7-14-11)16-10-4-2-1-3-9(10)15-12(16)17/h1-7H,(H,15,17).
What are the key properties of 3-(6-bromo-3-pyridinyl)-1H-benzimidazol-2-one?
3-(6-bromo-3-pyridinyl)-1H-benzimidazol-2-one has a molecular weight of 290.12 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-3-pyridinyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 146172987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).