2-methyl-1-(6-methyl-3-nitro-2-pyridinyl)benzimidazole

C14H12N4O2 — CID 81139860

IUPAC2-methyl-1-(6-methyl-3-nitro-2-pyridinyl)benzimidazole
SMILESCc1ccc([N+](=O)[O-])c(-n2c(C)nc3ccccc32)n1
InChIInChI=1S/C14H12N4O2/c1-9-7-8-13(18(19)20)14(15-9)17-10(2)16-11-5-3-4-6-12(11)17/h3-8H,1-2H3
InChIKeyPPMJCQCOGJQDSL-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.95
Rot. Bonds2

About 2-methyl-1-(6-methyl-3-nitro-2-pyridinyl)benzimidazole

2-methyl-1-(6-methyl-3-nitro-2-pyridinyl)benzimidazole (PubChem CID 81139860) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-methyl-1-(6-methyl-3-nitro-2-pyridinyl)benzimidazole.

Molecular Properties

Compound Name2-methyl-1-(6-methyl-3-nitro-2-pyridinyl)benzimidazole
PubChem CID81139860
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name2-methyl-1-(6-methyl-3-nitro-2-pyridinyl)benzimidazole
SMILESCc1ccc([N+](=O)[O-])c(-n2c(C)nc3ccccc32)n1
InChIInChI=1S/C14H12N4O2/c1-9-7-8-13(18(19)20)14(15-9)17-10(2)16-11-5-3-4-6-12(11)17/h3-8H,1-2H3
InChIKeyPPMJCQCOGJQDSL-UHFFFAOYSA-N
XLogP2.95
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.95
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(6-methyl-3-nitro-2-pyridinyl)benzimidazole?
The IUPAC name of 2-methyl-1-(6-methyl-3-nitro-2-pyridinyl)benzimidazole (CID 81139860) is 2-methyl-1-(6-methyl-3-nitro-2-pyridinyl)benzimidazole.
What is the SMILES notation for 2-methyl-1-(6-methyl-3-nitro-2-pyridinyl)benzimidazole?
The canonical SMILES for 2-methyl-1-(6-methyl-3-nitro-2-pyridinyl)benzimidazole is Cc1ccc([N+](=O)[O-])c(-n2c(C)nc3ccccc32)n1.
What is the InChIKey of 2-methyl-1-(6-methyl-3-nitro-2-pyridinyl)benzimidazole?
The InChIKey is PPMJCQCOGJQDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-9-7-8-13(18(19)20)14(15-9)17-10(2)16-11-5-3-4-6-12(11)17/h3-8H,1-2H3.
What are the key properties of 2-methyl-1-(6-methyl-3-nitro-2-pyridinyl)benzimidazole?
2-methyl-1-(6-methyl-3-nitro-2-pyridinyl)benzimidazole has a molecular weight of 268.28 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(6-methyl-3-nitro-2-pyridinyl)benzimidazole is sourced from PubChem (CID 81139860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).