(1-methylbenzimidazol-2-yl)-(2-nitrophenyl)methanone

C15H11N3O3 — CID 712797

IUPAC(1-methylbenzimidazol-2-yl)-(2-nitrophenyl)methanone
SMILESCn1c(C(=O)c2ccccc2[N+](=O)[O-])nc2ccccc21
InChIInChI=1S/C15H11N3O3/c1-17-13-9-5-3-7-11(13)16-15(17)14(19)10-6-2-4-8-12(10)18(20)21/h2-9H,1H3
InChIKeyUNFHWJCRWRZFMT-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.71
Rot. Bonds3

About (1-methylbenzimidazol-2-yl)-(2-nitrophenyl)methanone

(1-methylbenzimidazol-2-yl)-(2-nitrophenyl)methanone (PubChem CID 712797) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is (1-methylbenzimidazol-2-yl)-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name(1-methylbenzimidazol-2-yl)-(2-nitrophenyl)methanone
PubChem CID712797
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name(1-methylbenzimidazol-2-yl)-(2-nitrophenyl)methanone
SMILESCn1c(C(=O)c2ccccc2[N+](=O)[O-])nc2ccccc21
InChIInChI=1S/C15H11N3O3/c1-17-13-9-5-3-7-11(13)16-15(17)14(19)10-6-2-4-8-12(10)18(20)21/h2-9H,1H3
InChIKeyUNFHWJCRWRZFMT-UHFFFAOYSA-N
XLogP2.71
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1-methylbenzimidazol-2-yl)-(2-nitrophenyl)methanone 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 (1-methylbenzimidazol-2-yl)-(2-nitrophenyl)methanone?
The IUPAC name of (1-methylbenzimidazol-2-yl)-(2-nitrophenyl)methanone (CID 712797) is (1-methylbenzimidazol-2-yl)-(2-nitrophenyl)methanone.
What is the SMILES notation for (1-methylbenzimidazol-2-yl)-(2-nitrophenyl)methanone?
The canonical SMILES for (1-methylbenzimidazol-2-yl)-(2-nitrophenyl)methanone is Cn1c(C(=O)c2ccccc2[N+](=O)[O-])nc2ccccc21.
What is the InChIKey of (1-methylbenzimidazol-2-yl)-(2-nitrophenyl)methanone?
The InChIKey is UNFHWJCRWRZFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c1-17-13-9-5-3-7-11(13)16-15(17)14(19)10-6-2-4-8-12(10)18(20)21/h2-9H,1H3.
What are the key properties of (1-methylbenzimidazol-2-yl)-(2-nitrophenyl)methanone?
(1-methylbenzimidazol-2-yl)-(2-nitrophenyl)methanone has a molecular weight of 281.27 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylbenzimidazol-2-yl)-(2-nitrophenyl)methanone is sourced from PubChem (CID 712797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).