2-benzyl-3-methyl-1-(3-nitroanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile

C26H19N5O2 — CID 3507775

IUPAC2-benzyl-3-methyl-1-(3-nitroanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(Cc2ccccc2)c(Nc2cccc([N+](=O)[O-])c2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C26H19N5O2/c1-17-21(14-18-8-3-2-4-9-18)25(28-19-10-7-11-20(15-19)31(32)33)30-24-13-6-5-12-23(24)29-26(30)22(17)16-27/h2-13,15,28H,14H2,1H3
InChIKeyOECYNOHZCFLNIO-UHFFFAOYSA-N
MW433.47 g/mol
LogP5.91
Rot. Bonds5

About 2-benzyl-3-methyl-1-(3-nitroanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile

2-benzyl-3-methyl-1-(3-nitroanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3507775) has the molecular formula C26H19N5O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-benzyl-3-methyl-1-(3-nitroanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-benzyl-3-methyl-1-(3-nitroanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3507775
Molecular FormulaC26H19N5O2
Molecular Weight433.47 g/mol
Exact Mass433.15
IUPAC Name2-benzyl-3-methyl-1-(3-nitroanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(Cc2ccccc2)c(Nc2cccc([N+](=O)[O-])c2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C26H19N5O2/c1-17-21(14-18-8-3-2-4-9-18)25(28-19-10-7-11-20(15-19)31(32)33)30-24-13-6-5-12-23(24)29-26(30)22(17)16-27/h2-13,15,28H,14H2,1H3
InChIKeyOECYNOHZCFLNIO-UHFFFAOYSA-N
XLogP5.91
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.47
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-benzyl-3-methyl-1-(3-nitroanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-benzyl-3-methyl-1-(3-nitroanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3507775) is 2-benzyl-3-methyl-1-(3-nitroanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-benzyl-3-methyl-1-(3-nitroanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-benzyl-3-methyl-1-(3-nitroanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(Cc2ccccc2)c(Nc2cccc([N+](=O)[O-])c2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 2-benzyl-3-methyl-1-(3-nitroanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is OECYNOHZCFLNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O2/c1-17-21(14-18-8-3-2-4-9-18)25(28-19-10-7-11-20(15-19)31(32)33)30-24-13-6-5-12-23(24)29-26(30)22(17)16-27/h2-13,15,28H,14H2,1H3.
What are the key properties of 2-benzyl-3-methyl-1-(3-nitroanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
2-benzyl-3-methyl-1-(3-nitroanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 433.47 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-methyl-1-(3-nitroanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3507775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).