2-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)methylideneamino]benzoic acid

C21H14N4O3 — CID 135453667

IUPAC2-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)methylideneamino]benzoic acid
SMILESCc1c(/C=N/c2ccccc2C(=O)O)c(=O)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C21H14N4O3/c1-12-14(10-22)19-24-17-8-4-5-9-18(17)25(19)20(26)15(12)11-23-16-7-3-2-6-13(16)21(27)28/h2-9,11,24H,1H3,(H,27,28)/b23-11+
InChIKeyOZMKRQFXEUKZKS-FOKLQQMPSA-N
MW370.37 g/mol
LogP3.41
Rot. Bonds3

About 2-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)methylideneamino]benzoic acid

2-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)methylideneamino]benzoic acid (PubChem CID 135453667) has the molecular formula C21H14N4O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is 2-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name2-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)methylideneamino]benzoic acid
PubChem CID135453667
Molecular FormulaC21H14N4O3
Molecular Weight370.37 g/mol
Exact Mass370.11
IUPAC Name2-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)methylideneamino]benzoic acid
SMILESCc1c(/C=N/c2ccccc2C(=O)O)c(=O)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C21H14N4O3/c1-12-14(10-22)19-24-17-8-4-5-9-18(17)25(19)20(26)15(12)11-23-16-7-3-2-6-13(16)21(27)28/h2-9,11,24H,1H3,(H,27,28)/b23-11+
InChIKeyOZMKRQFXEUKZKS-FOKLQQMPSA-N
XLogP3.41
TPSA110.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)methylideneamino]benzoic acid?
The IUPAC name of 2-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)methylideneamino]benzoic acid (CID 135453667) is 2-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 2-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)methylideneamino]benzoic acid?
The canonical SMILES for 2-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)methylideneamino]benzoic acid is Cc1c(/C=N/c2ccccc2C(=O)O)c(=O)n2c([nH]c3ccccc32)c1C#N.
What is the InChIKey of 2-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)methylideneamino]benzoic acid?
The InChIKey is OZMKRQFXEUKZKS-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H14N4O3/c1-12-14(10-22)19-24-17-8-4-5-9-18(17)25(19)20(26)15(12)11-23-16-7-3-2-6-13(16)21(27)28/h2-9,11,24H,1H3,(H,27,28)/b23-11+.
What are the key properties of 2-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)methylideneamino]benzoic acid?
2-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)methylideneamino]benzoic acid has a molecular weight of 370.37 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 135453667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).