4-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]benzoic acid

C21H14N4O3 — CID 5079058

IUPAC4-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]benzoic acid
SMILESCc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H14N4O3/c1-12-15(10-22)19-24-17-4-2-3-5-18(17)25(19)20(26)16(12)11-23-14-8-6-13(7-9-14)21(27)28/h2-9,11,23H,1H3,(H,27,28)
InChIKeyFTEVRHXDWICEPK-UHFFFAOYSA-N
MW370.37 g/mol
LogP2.30
Rot. Bonds3

About 4-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]benzoic acid

4-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]benzoic acid (PubChem CID 5079058) has the molecular formula C21H14N4O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is 4-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]benzoic acid
PubChem CID5079058
Molecular FormulaC21H14N4O3
Molecular Weight370.37 g/mol
Exact Mass370.11
IUPAC Name4-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]benzoic acid
SMILESCc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H14N4O3/c1-12-15(10-22)19-24-17-4-2-3-5-18(17)25(19)20(26)16(12)11-23-14-8-6-13(7-9-14)21(27)28/h2-9,11,23H,1H3,(H,27,28)
InChIKeyFTEVRHXDWICEPK-UHFFFAOYSA-N
XLogP2.30
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]benzoic acid with MolForge

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Related Compounds

(2Z)-2-[(4-acetylanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 18526788
(2E)-2-[(4-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 171979540
N-[4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]phenyl]sulfonylacetamide
CID 21213830
(E)-3-[3-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]phenyl]prop-2-enoic acid
CID 1126429
3-methyl-2-[[4-(5-methyl-1,3-benzothiazol-2-yl)anilino]methylidene]-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3441995
propan-2-yl 4-[2-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]hydrazinyl]benzoate
CID 3921673
(2E)-2-[(3-methoxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 22695945
4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-N-(4-methoxyphenyl)benzenesulfonamide
CID 25040968
2-[(2-hydroxy-5-methylanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 1082020
(2E)-1-oxo-3-phenyl-2-[[4-(trifluoromethyl)anilino]methylidene]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 110273484
2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 1113010
(2Z)-2-[[(5-bromo-2,1,3-benzothiadiazol-6-yl)amino]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 56690443

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]benzoic acid?
The IUPAC name of 4-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]benzoic acid (CID 5079058) is 4-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]benzoic acid.
What is the SMILES notation for 4-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]benzoic acid?
The canonical SMILES for 4-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]benzoic acid is Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]benzoic acid?
The InChIKey is FTEVRHXDWICEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O3/c1-12-15(10-22)19-24-17-4-2-3-5-18(17)25(19)20(26)16(12)11-23-14-8-6-13(7-9-14)21(27)28/h2-9,11,23H,1H3,(H,27,28).
What are the key properties of 4-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]benzoic acid?
4-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]benzoic acid has a molecular weight of 370.37 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]benzoic acid is sourced from PubChem (CID 5079058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).