(2E)-2-[(4-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile

C20H14N4O2 — CID 171979540

IUPAC(2E)-2-[(4-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(C#N)c2nc3ccccc3n2c(=O)/c1=C/Nc1ccc(O)cc1
InChIInChI=1S/C20H14N4O2/c1-12-15(10-21)19-23-17-4-2-3-5-18(17)24(19)20(26)16(12)11-22-13-6-8-14(25)9-7-13/h2-9,11,22,25H,1H3/b16-11+
InChIKeyLVRNIZJDWONSLP-LFIBNONCSA-N
MW342.36 g/mol
LogP2.30
Rot. Bonds2

About (2E)-2-[(4-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile

(2E)-2-[(4-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 171979540) has the molecular formula C20H14N4O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is (2E)-2-[(4-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name(2E)-2-[(4-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID171979540
Molecular FormulaC20H14N4O2
Molecular Weight342.36 g/mol
Exact Mass342.11
IUPAC Name(2E)-2-[(4-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(C#N)c2nc3ccccc3n2c(=O)/c1=C/Nc1ccc(O)cc1
InChIInChI=1S/C20H14N4O2/c1-12-15(10-21)19-23-17-4-2-3-5-18(17)24(19)20(26)16(12)11-22-13-6-8-14(25)9-7-13/h2-9,11,22,25H,1H3/b16-11+
InChIKeyLVRNIZJDWONSLP-LFIBNONCSA-N
XLogP2.30
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of (2E)-2-[(4-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile (CID 171979540) is (2E)-2-[(4-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for (2E)-2-[(4-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for (2E)-2-[(4-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(C#N)c2nc3ccccc3n2c(=O)/c1=C/Nc1ccc(O)cc1.
What is the InChIKey of (2E)-2-[(4-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is LVRNIZJDWONSLP-LFIBNONCSA-N. The full InChI is InChI=1S/C20H14N4O2/c1-12-15(10-21)19-23-17-4-2-3-5-18(17)24(19)20(26)16(12)11-22-13-6-8-14(25)9-7-13/h2-9,11,22,25H,1H3/b16-11+.
What are the key properties of (2E)-2-[(4-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
(2E)-2-[(4-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 342.36 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 171979540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).