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

C20H13ClN4O2 — CID 1113010

IUPAC2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(C#N)c2nc3ccccc3n2c(=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
InChIKeyAZZTXNMCMPGNTO-UHFFFAOYSA-N
MW376.80 g/mol
LogP2.96
Rot. Bonds2

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

2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 1113010) has the molecular formula C20H13ClN4O2 and a molecular weight of 376.80 g/mol. Its IUPAC name is 2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID1113010
Molecular FormulaC20H13ClN4O2
Molecular Weight376.80 g/mol
Exact Mass376.07
IUPAC Name2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(C#N)c2nc3ccccc3n2c(=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
InChIKeyAZZTXNMCMPGNTO-UHFFFAOYSA-N
XLogP2.96
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-hydroxy-5-methylanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 1082020
(2E)-2-[(4-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 171979540
2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazol-5-ium-4-carbonitrile
CID 4753934
(2Z)-2-[[(5-bromo-2,1,3-benzothiadiazol-6-yl)amino]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 56690443
(2Z)-2-[(4-acetylanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 18526788
4-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]benzoic acid
CID 5079058
(2E)-2-[(3-methoxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 22695945
(E)-3-[3-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]phenyl]prop-2-enoic acid
CID 1126429
(2Z)-2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 18529989
N-[4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]phenyl]sulfonylacetamide
CID 21213830
(2Z)-3-methyl-1-oxo-2-[[2-(2H-tetrazol-5-yl)hydrazinyl]methylidene]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 18529981
3-methyl-2-[[4-(5-methyl-1,3-benzothiazol-2-yl)anilino]methylidene]-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3441995

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile (CID 1113010) is 2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1cc(Cl)ccc1O.
What is the InChIKey of 2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is AZZTXNMCMPGNTO-UHFFFAOYSA-N. 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.
What are the key properties of 2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 376.80 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 6 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]benzimidazole-4-carbonitrile is sourced from PubChem (CID 1113010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).