2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazol-5-ium-4-carbonitrile

C20H14ClN4O2+ — CID 4753934

IUPAC2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazol-5-ium-4-carbonitrile
SMILESCc1c(C#N)c2[nH+]c3ccccc3n2c(=O)c1=CNc1cc(Cl)ccc1O
InChIInChI=1S/C20H13ClN4O2/c1-11-13(9-22)19-24-15-4-2-3-5-17(15)25(19)20(27)14(11)10-23-16-8-12(21)6-7-18(16)26/h2-8,10,23,26H,1H3/p+1
InChIKeyAZZTXNMCMPGNTO-UHFFFAOYSA-O
MW377.81 g/mol
LogP2.37
Rot. Bonds2

About 2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazol-5-ium-4-carbonitrile

2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazol-5-ium-4-carbonitrile (PubChem CID 4753934) has the molecular formula C20H14ClN4O2+ and a molecular weight of 377.81 g/mol. Its IUPAC name is 2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazol-5-ium-4-carbonitrile.

Molecular Properties

Compound Name2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazol-5-ium-4-carbonitrile
PubChem CID4753934
Molecular FormulaC20H14ClN4O2+
Molecular Weight377.81 g/mol
Exact Mass377.08
IUPAC Name2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazol-5-ium-4-carbonitrile
SMILESCc1c(C#N)c2[nH+]c3ccccc3n2c(=O)c1=CNc1cc(Cl)ccc1O
InChIInChI=1S/C20H13ClN4O2/c1-11-13(9-22)19-24-15-4-2-3-5-17(15)25(19)20(27)14(11)10-23-16-8-12(21)6-7-18(16)26/h2-8,10,23,26H,1H3/p+1
InChIKeyAZZTXNMCMPGNTO-UHFFFAOYSA-O
XLogP2.37
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.81
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazol-5-ium-4-carbonitrile?
The IUPAC name of 2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazol-5-ium-4-carbonitrile (CID 4753934) is 2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazol-5-ium-4-carbonitrile.
What is the SMILES notation for 2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazol-5-ium-4-carbonitrile?
The canonical SMILES for 2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazol-5-ium-4-carbonitrile is Cc1c(C#N)c2[nH+]c3ccccc3n2c(=O)c1=CNc1cc(Cl)ccc1O.
What is the InChIKey of 2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazol-5-ium-4-carbonitrile?
The InChIKey is AZZTXNMCMPGNTO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H13ClN4O2/c1-11-13(9-22)19-24-15-4-2-3-5-17(15)25(19)20(27)14(11)10-23-16-8-12(21)6-7-18(16)26/h2-8,10,23,26H,1H3/p+1.
What are the key properties of 2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazol-5-ium-4-carbonitrile?
2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazol-5-ium-4-carbonitrile has a molecular weight of 377.81 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazol-5-ium-4-carbonitrile is sourced from PubChem (CID 4753934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).