6-methyl-2-(4-nitrophenyl)-1H-benzimidazole

C14H11N3O2 — CID 794937

IUPAC6-methyl-2-(4-nitrophenyl)-1H-benzimidazole
SMILESCc1ccc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1
InChIInChI=1S/C14H11N3O2/c1-9-2-7-12-13(8-9)16-14(15-12)10-3-5-11(6-4-10)17(18)19/h2-8H,1H3,(H,15,16)
InChIKeyPFIPEWJKRTWVRM-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.45
Rot. Bonds2

About 6-methyl-2-(4-nitrophenyl)-1H-benzimidazole

6-methyl-2-(4-nitrophenyl)-1H-benzimidazole (PubChem CID 794937) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 6-methyl-2-(4-nitrophenyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-methyl-2-(4-nitrophenyl)-1H-benzimidazole
PubChem CID794937
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name6-methyl-2-(4-nitrophenyl)-1H-benzimidazole
SMILESCc1ccc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1
InChIInChI=1S/C14H11N3O2/c1-9-2-7-12-13(8-9)16-14(15-12)10-3-5-11(6-4-10)17(18)19/h2-8H,1H3,(H,15,16)
InChIKeyPFIPEWJKRTWVRM-UHFFFAOYSA-N
XLogP3.45
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-methyl-2-(4-nitrophenyl)-1H-benzimidazole 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 6-methyl-2-(4-nitrophenyl)-1H-benzimidazole?
The IUPAC name of 6-methyl-2-(4-nitrophenyl)-1H-benzimidazole (CID 794937) is 6-methyl-2-(4-nitrophenyl)-1H-benzimidazole.
What is the SMILES notation for 6-methyl-2-(4-nitrophenyl)-1H-benzimidazole?
The canonical SMILES for 6-methyl-2-(4-nitrophenyl)-1H-benzimidazole is Cc1ccc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1.
What is the InChIKey of 6-methyl-2-(4-nitrophenyl)-1H-benzimidazole?
The InChIKey is PFIPEWJKRTWVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c1-9-2-7-12-13(8-9)16-14(15-12)10-3-5-11(6-4-10)17(18)19/h2-8H,1H3,(H,15,16).
What are the key properties of 6-methyl-2-(4-nitrophenyl)-1H-benzimidazole?
6-methyl-2-(4-nitrophenyl)-1H-benzimidazole has a molecular weight of 253.26 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(4-nitrophenyl)-1H-benzimidazole is sourced from PubChem (CID 794937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).