2-[(2-bromophenyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

C20H13BrN4O — CID 135479225

IUPAC2-[(2-bromophenyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(/C=N/c2ccccc2Br)c(=O)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C20H13BrN4O/c1-12-13(10-22)19-24-17-8-4-5-9-18(17)25(19)20(26)14(12)11-23-16-7-3-2-6-15(16)21/h2-9,11,24H,1H3/b23-11+
InChIKeyMDUUJBVOGLIAGO-FOKLQQMPSA-N
MW405.26 g/mol
LogP4.47
Rot. Bonds2

About 2-[(2-bromophenyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

2-[(2-bromophenyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 135479225) has the molecular formula C20H13BrN4O and a molecular weight of 405.26 g/mol. Its IUPAC name is 2-[(2-bromophenyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(2-bromophenyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID135479225
Molecular FormulaC20H13BrN4O
Molecular Weight405.26 g/mol
Exact Mass404.03
IUPAC Name2-[(2-bromophenyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(/C=N/c2ccccc2Br)c(=O)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C20H13BrN4O/c1-12-13(10-22)19-24-17-8-4-5-9-18(17)25(19)20(26)14(12)11-23-16-7-3-2-6-15(16)21/h2-9,11,24H,1H3/b23-11+
InChIKeyMDUUJBVOGLIAGO-FOKLQQMPSA-N
XLogP4.47
TPSA73.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-[(2-bromophenyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 135479225) is 2-[(2-bromophenyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-[(2-bromophenyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-[(2-bromophenyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(/C=N/c2ccccc2Br)c(=O)n2c([nH]c3ccccc32)c1C#N.
What is the InChIKey of 2-[(2-bromophenyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is MDUUJBVOGLIAGO-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H13BrN4O/c1-12-13(10-22)19-24-17-8-4-5-9-18(17)25(19)20(26)14(12)11-23-16-7-3-2-6-15(16)21/h2-9,11,24H,1H3/b23-11+.
What are the key properties of 2-[(2-bromophenyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
2-[(2-bromophenyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 405.26 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 135479225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).