[(3Z)-5-(4-chlorophenyl)-2-cyano-4-(3-methylpyridin-1-ium-1-yl)-5-oxopenta-1,3-dienylidene]azanide

C18H12ClN3O — CID 135452789

IUPAC[(3Z)-5-(4-chlorophenyl)-2-cyano-4-(3-methylpyridin-1-ium-1-yl)-5-oxopenta-1,3-dienylidene]azanide
SMILESCc1ccc[n+](/C(=C\C(=C=[N-])C#N)C(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H12ClN3O/c1-13-3-2-8-22(12-13)17(9-14(10-20)11-21)18(23)15-4-6-16(19)7-5-15/h2-9,12H,1H3/b17-9-
InChIKeyBLNUXGSPMZOOGK-MFOYZWKCSA-N
MW321.77 g/mol
LogP3.35
Rot. Bonds4

About [(3Z)-5-(4-chlorophenyl)-2-cyano-4-(3-methylpyridin-1-ium-1-yl)-5-oxopenta-1,3-dienylidene]azanide

[(3Z)-5-(4-chlorophenyl)-2-cyano-4-(3-methylpyridin-1-ium-1-yl)-5-oxopenta-1,3-dienylidene]azanide (PubChem CID 135452789) has the molecular formula C18H12ClN3O and a molecular weight of 321.77 g/mol. Its IUPAC name is [(3Z)-5-(4-chlorophenyl)-2-cyano-4-(3-methylpyridin-1-ium-1-yl)-5-oxopenta-1,3-dienylidene]azanide.

Molecular Properties

Compound Name[(3Z)-5-(4-chlorophenyl)-2-cyano-4-(3-methylpyridin-1-ium-1-yl)-5-oxopenta-1,3-dienylidene]azanide
PubChem CID135452789
Molecular FormulaC18H12ClN3O
Molecular Weight321.77 g/mol
Exact Mass321.07
IUPAC Name[(3Z)-5-(4-chlorophenyl)-2-cyano-4-(3-methylpyridin-1-ium-1-yl)-5-oxopenta-1,3-dienylidene]azanide
SMILESCc1ccc[n+](/C(=C\C(=C=[N-])C#N)C(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H12ClN3O/c1-13-3-2-8-22(12-13)17(9-14(10-20)11-21)18(23)15-4-6-16(19)7-5-15/h2-9,12H,1H3/b17-9-
InChIKeyBLNUXGSPMZOOGK-MFOYZWKCSA-N
XLogP3.35
TPSA67.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(3Z)-5-(4-chlorophenyl)-2-cyano-4-(3-methylpyridin-1-ium-1-yl)-5-oxopenta-1,3-dienylidene]azanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3Z)-5-(4-chlorophenyl)-2-cyano-4-(3-methylpyridin-1-ium-1-yl)-5-oxopenta-1,3-dienylidene]azanide?
The IUPAC name of [(3Z)-5-(4-chlorophenyl)-2-cyano-4-(3-methylpyridin-1-ium-1-yl)-5-oxopenta-1,3-dienylidene]azanide (CID 135452789) is [(3Z)-5-(4-chlorophenyl)-2-cyano-4-(3-methylpyridin-1-ium-1-yl)-5-oxopenta-1,3-dienylidene]azanide.
What is the SMILES notation for [(3Z)-5-(4-chlorophenyl)-2-cyano-4-(3-methylpyridin-1-ium-1-yl)-5-oxopenta-1,3-dienylidene]azanide?
The canonical SMILES for [(3Z)-5-(4-chlorophenyl)-2-cyano-4-(3-methylpyridin-1-ium-1-yl)-5-oxopenta-1,3-dienylidene]azanide is Cc1ccc[n+](/C(=C\C(=C=[N-])C#N)C(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of [(3Z)-5-(4-chlorophenyl)-2-cyano-4-(3-methylpyridin-1-ium-1-yl)-5-oxopenta-1,3-dienylidene]azanide?
The InChIKey is BLNUXGSPMZOOGK-MFOYZWKCSA-N. The full InChI is InChI=1S/C18H12ClN3O/c1-13-3-2-8-22(12-13)17(9-14(10-20)11-21)18(23)15-4-6-16(19)7-5-15/h2-9,12H,1H3/b17-9-.
What are the key properties of [(3Z)-5-(4-chlorophenyl)-2-cyano-4-(3-methylpyridin-1-ium-1-yl)-5-oxopenta-1,3-dienylidene]azanide?
[(3Z)-5-(4-chlorophenyl)-2-cyano-4-(3-methylpyridin-1-ium-1-yl)-5-oxopenta-1,3-dienylidene]azanide has a molecular weight of 321.77 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-5-(4-chlorophenyl)-2-cyano-4-(3-methylpyridin-1-ium-1-yl)-5-oxopenta-1,3-dienylidene]azanide is sourced from PubChem (CID 135452789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).