4-methyl-2-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole

C17H13N3O2 — CID 12921129

IUPAC4-methyl-2-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole
SMILESCn1c2ccccc2n2cc(-c3ccc([N+](=O)[O-])cc3)cc12
InChIInChI=1S/C17H13N3O2/c1-18-15-4-2-3-5-16(15)19-11-13(10-17(18)19)12-6-8-14(9-7-12)20(21)22/h2-11H,1H3
InChIKeyTXBKJOBJZSQOQO-UHFFFAOYSA-N
MW291.31 g/mol
LogP4.01
Rot. Bonds2

About 4-methyl-2-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole

4-methyl-2-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole (PubChem CID 12921129) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-methyl-2-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name4-methyl-2-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole
PubChem CID12921129
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name4-methyl-2-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole
SMILESCn1c2ccccc2n2cc(-c3ccc([N+](=O)[O-])cc3)cc12
InChIInChI=1S/C17H13N3O2/c1-18-15-4-2-3-5-16(15)19-11-13(10-17(18)19)12-6-8-14(9-7-12)20(21)22/h2-11H,1H3
InChIKeyTXBKJOBJZSQOQO-UHFFFAOYSA-N
XLogP4.01
TPSA52.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-2-(4-nitrophenyl)pyrrolo[1,2-a]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 4-methyl-2-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole?
The IUPAC name of 4-methyl-2-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole (CID 12921129) is 4-methyl-2-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole.
What is the SMILES notation for 4-methyl-2-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole?
The canonical SMILES for 4-methyl-2-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole is Cn1c2ccccc2n2cc(-c3ccc([N+](=O)[O-])cc3)cc12.
What is the InChIKey of 4-methyl-2-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole?
The InChIKey is TXBKJOBJZSQOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c1-18-15-4-2-3-5-16(15)19-11-13(10-17(18)19)12-6-8-14(9-7-12)20(21)22/h2-11H,1H3.
What are the key properties of 4-methyl-2-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole?
4-methyl-2-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole has a molecular weight of 291.31 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 12921129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).