2-methyl-1-(4-methylphenyl)-5-nitrobenzimidazole

C15H13N3O2 — CID 622425

IUPAC2-methyl-1-(4-methylphenyl)-5-nitrobenzimidazole
SMILESCc1ccc(-n2c(C)nc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C15H13N3O2/c1-10-3-5-12(6-4-10)17-11(2)16-14-9-13(18(19)20)7-8-15(14)17/h3-9H,1-2H3
InChIKeyWNHHUPDCYALTNM-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.55
Rot. Bonds2

About 2-methyl-1-(4-methylphenyl)-5-nitrobenzimidazole

2-methyl-1-(4-methylphenyl)-5-nitrobenzimidazole (PubChem CID 622425) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-methyl-1-(4-methylphenyl)-5-nitrobenzimidazole.

Molecular Properties

Compound Name2-methyl-1-(4-methylphenyl)-5-nitrobenzimidazole
PubChem CID622425
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name2-methyl-1-(4-methylphenyl)-5-nitrobenzimidazole
SMILESCc1ccc(-n2c(C)nc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C15H13N3O2/c1-10-3-5-12(6-4-10)17-11(2)16-14-9-13(18(19)20)7-8-15(14)17/h3-9H,1-2H3
InChIKeyWNHHUPDCYALTNM-UHFFFAOYSA-N
XLogP3.55
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.55
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 2-methyl-1-(4-methylphenyl)-5-nitrobenzimidazole?
The IUPAC name of 2-methyl-1-(4-methylphenyl)-5-nitrobenzimidazole (CID 622425) is 2-methyl-1-(4-methylphenyl)-5-nitrobenzimidazole.
What is the SMILES notation for 2-methyl-1-(4-methylphenyl)-5-nitrobenzimidazole?
The canonical SMILES for 2-methyl-1-(4-methylphenyl)-5-nitrobenzimidazole is Cc1ccc(-n2c(C)nc3cc([N+](=O)[O-])ccc32)cc1.
What is the InChIKey of 2-methyl-1-(4-methylphenyl)-5-nitrobenzimidazole?
The InChIKey is WNHHUPDCYALTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-10-3-5-12(6-4-10)17-11(2)16-14-9-13(18(19)20)7-8-15(14)17/h3-9H,1-2H3.
What are the key properties of 2-methyl-1-(4-methylphenyl)-5-nitrobenzimidazole?
2-methyl-1-(4-methylphenyl)-5-nitrobenzimidazole has a molecular weight of 267.29 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylphenyl)-5-nitrobenzimidazole is sourced from PubChem (CID 622425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).