1-iodo-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C13H8IN3 — CID 88919839

IUPAC1-iodo-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(I)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C13H8IN3/c1-8-6-12(14)17-11-5-3-2-4-10(11)16-13(17)9(8)7-15/h2-6H,1H3
InChIKeyCCWFDJPJDQYDPA-UHFFFAOYSA-N
MW333.13 g/mol
LogP3.27
Rot. Bonds

About 1-iodo-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-iodo-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 88919839) has the molecular formula C13H8IN3 and a molecular weight of 333.13 g/mol. Its IUPAC name is 1-iodo-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-iodo-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID88919839
Molecular FormulaC13H8IN3
Molecular Weight333.13 g/mol
Exact Mass332.98
IUPAC Name1-iodo-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(I)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C13H8IN3/c1-8-6-12(14)17-11-5-3-2-4-10(11)16-13(17)9(8)7-15/h2-6H,1H3
InChIKeyCCWFDJPJDQYDPA-UHFFFAOYSA-N
XLogP3.27
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.13
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(1-chloroethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 142668218
1-(benzotriazol-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259127
1-(2-hydroxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 950637
2-bromo-1,3-dimethylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 1269849
1-amino-3-methylpyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
CID 15210133
3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 726802
1-[2-(dimethylamino)ethyl-methylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133356127
1-[bis(2-hydroxyethyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4157319
1-benzylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3824744
3-methyl-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 986224
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 726811
3-methyl-1-(2-phenylethylsulfanyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4271577

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-iodo-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 88919839) is 1-iodo-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-iodo-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-iodo-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(I)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 1-iodo-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is CCWFDJPJDQYDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8IN3/c1-8-6-12(14)17-11-5-3-2-4-10(11)16-13(17)9(8)7-15/h2-6H,1H3.
What are the key properties of 1-iodo-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-iodo-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 333.13 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 88919839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).