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

C14H11N3O2 — CID 774862

IUPAC1-methyl-2-(4-nitrophenyl)benzimidazole
SMILESCn1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc21
InChIInChI=1S/C14H11N3O2/c1-16-13-5-3-2-4-12(13)15-14(16)10-6-8-11(9-7-10)17(18)19/h2-9H,1H3
InChIKeyFIRXFJFJHQIIRB-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.15
Rot. Bonds2

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

1-methyl-2-(4-nitrophenyl)benzimidazole (PubChem CID 774862) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 1-methyl-2-(4-nitrophenyl)benzimidazole.

Molecular Properties

Compound Name1-methyl-2-(4-nitrophenyl)benzimidazole
PubChem CID774862
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name1-methyl-2-(4-nitrophenyl)benzimidazole
SMILESCn1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc21
InChIInChI=1S/C14H11N3O2/c1-16-13-5-3-2-4-12(13)15-14(16)10-6-8-11(9-7-10)17(18)19/h2-9H,1H3
InChIKeyFIRXFJFJHQIIRB-UHFFFAOYSA-N
XLogP3.15
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.15
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(4-nitrophenyl)benzimidazole?
The IUPAC name of 1-methyl-2-(4-nitrophenyl)benzimidazole (CID 774862) is 1-methyl-2-(4-nitrophenyl)benzimidazole.
What is the SMILES notation for 1-methyl-2-(4-nitrophenyl)benzimidazole?
The canonical SMILES for 1-methyl-2-(4-nitrophenyl)benzimidazole is Cn1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc21.
What is the InChIKey of 1-methyl-2-(4-nitrophenyl)benzimidazole?
The InChIKey is FIRXFJFJHQIIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c1-16-13-5-3-2-4-12(13)15-14(16)10-6-8-11(9-7-10)17(18)19/h2-9H,1H3.
What are the key properties of 1-methyl-2-(4-nitrophenyl)benzimidazole?
1-methyl-2-(4-nitrophenyl)benzimidazole has a molecular weight of 253.26 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(4-nitrophenyl)benzimidazole is sourced from PubChem (CID 774862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).