2-[(2-hydroxy-5-methylanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile

C21H16N4O2 — CID 1082020

About 2-[(2-hydroxy-5-methylanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile

2-[(2-hydroxy-5-methylanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 1082020) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 2-[(2-hydroxy-5-methylanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[(2-hydroxy-5-methylanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
• PubChem CID: 1082020
• Molecular Formula: C21H16N4O2
• Molecular Weight: 356.39 g/mol
• Exact Mass: 356.13
• IUPAC Name: 2-[(2-hydroxy-5-methylanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
• SMILES: Cc1ccc(O)c(NC=c2c(C)c(C#N)c3nc4ccccc4n3c2=O)c1
• InChI: InChI=1S/C21H16N4O2/c1-12-7-8-19(26)17(9-12)23-11-15-13(2)14(10-22)20-24-16-5-3-4-6-18(16)25(20)21(15)27/h3-9,11,23,26H,1-2H3
• InChIKey: FCQOKLJZDCSGGI-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 90.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.39
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-5-methylanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?

The IUPAC name of 2-[(2-hydroxy-5-methylanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile (CID 1082020) is 2-[(2-hydroxy-5-methylanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile.

What is the SMILES notation for 2-[(2-hydroxy-5-methylanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?

The canonical SMILES for 2-[(2-hydroxy-5-methylanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1ccc(O)c(NC=c2c(C)c(C#N)c3nc4ccccc4n3c2=O)c1.

What is the InChIKey of 2-[(2-hydroxy-5-methylanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?

The InChIKey is FCQOKLJZDCSGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c1-12-7-8-19(26)17(9-12)23-11-15-13(2)14(10-22)20-24-16-5-3-4-6-18(16)25(20)21(15)27/h3-9,11,23,26H,1-2H3.

What are the key properties of 2-[(2-hydroxy-5-methylanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?

2-[(2-hydroxy-5-methylanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 356.39 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-hydroxy-5-methylanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 1082020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).