5-(4-chlorophenyl)-2-[(Z)-[methyl(oxido)azaniumylidene]methyl]-3-oxocyclohexen-1-olate

C14H13ClNO3- — CID 137279005

IUPAC5-(4-chlorophenyl)-2-[(Z)-[methyl(oxido)azaniumylidene]methyl]-3-oxocyclohexen-1-olate
SMILESC/[N+]([O-])=C/C1=C([O-])CC(c2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C14H14ClNO3/c1-16(19)8-12-13(17)6-10(7-14(12)18)9-2-4-11(15)5-3-9/h2-5,8,10,17H,6-7H2,1H3/p-1/b16-8-
InChIKeyGGPZBRNPYGLITP-PXNMLYILSA-M
MW278.72 g/mol
LogP1.61
Rot. Bonds2

About 5-(4-chlorophenyl)-2-[(Z)-[methyl(oxido)azaniumylidene]methyl]-3-oxocyclohexen-1-olate

5-(4-chlorophenyl)-2-[(Z)-[methyl(oxido)azaniumylidene]methyl]-3-oxocyclohexen-1-olate (PubChem CID 137279005) has the molecular formula C14H13ClNO3- and a molecular weight of 278.72 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[(Z)-[methyl(oxido)azaniumylidene]methyl]-3-oxocyclohexen-1-olate.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[(Z)-[methyl(oxido)azaniumylidene]methyl]-3-oxocyclohexen-1-olate
PubChem CID137279005
Molecular FormulaC14H13ClNO3-
Molecular Weight278.72 g/mol
Exact Mass278.06
IUPAC Name5-(4-chlorophenyl)-2-[(Z)-[methyl(oxido)azaniumylidene]methyl]-3-oxocyclohexen-1-olate
SMILESC/[N+]([O-])=C/C1=C([O-])CC(c2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C14H14ClNO3/c1-16(19)8-12-13(17)6-10(7-14(12)18)9-2-4-11(15)5-3-9/h2-5,8,10,17H,6-7H2,1H3/p-1/b16-8-
InChIKeyGGPZBRNPYGLITP-PXNMLYILSA-M
XLogP1.61
TPSA66.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-2-(2,4-dioxopentan-3-yl)-3-oxocyclohexen-1-olate
CID 134092725
trans-(3S,5S)-3,5-bis(4-chlorophenyl)-4-nitrocyclohexan-1-one
CID 132570421
2-amino-7-(4-chlorophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 11948703
2-[(2,5-dichlorophenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 135447551
methyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 997917
2-bromo-5-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 102547313
2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one
CID 146459274
4-(4-chlorophenyl)cyclohexan-1-one
CID 14617880
(5R)-5-(4-chlorophenyl)cyclohex-2-en-1-one
CID 122391465
5-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one
CID 135456293
2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(4-fluorophenyl)-3-hydroxycyclohex-2-en-1-one
CID 135509704
N-[(7R)-7-(4-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide
CID 1423115

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[(Z)-[methyl(oxido)azaniumylidene]methyl]-3-oxocyclohexen-1-olate?
The IUPAC name of 5-(4-chlorophenyl)-2-[(Z)-[methyl(oxido)azaniumylidene]methyl]-3-oxocyclohexen-1-olate (CID 137279005) is 5-(4-chlorophenyl)-2-[(Z)-[methyl(oxido)azaniumylidene]methyl]-3-oxocyclohexen-1-olate.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[(Z)-[methyl(oxido)azaniumylidene]methyl]-3-oxocyclohexen-1-olate?
The canonical SMILES for 5-(4-chlorophenyl)-2-[(Z)-[methyl(oxido)azaniumylidene]methyl]-3-oxocyclohexen-1-olate is C/[N+]([O-])=C/C1=C([O-])CC(c2ccc(Cl)cc2)CC1=O.
What is the InChIKey of 5-(4-chlorophenyl)-2-[(Z)-[methyl(oxido)azaniumylidene]methyl]-3-oxocyclohexen-1-olate?
The InChIKey is GGPZBRNPYGLITP-PXNMLYILSA-M. The full InChI is InChI=1S/C14H14ClNO3/c1-16(19)8-12-13(17)6-10(7-14(12)18)9-2-4-11(15)5-3-9/h2-5,8,10,17H,6-7H2,1H3/p-1/b16-8-.
What are the key properties of 5-(4-chlorophenyl)-2-[(Z)-[methyl(oxido)azaniumylidene]methyl]-3-oxocyclohexen-1-olate?
5-(4-chlorophenyl)-2-[(Z)-[methyl(oxido)azaniumylidene]methyl]-3-oxocyclohexen-1-olate has a molecular weight of 278.72 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[(Z)-[methyl(oxido)azaniumylidene]methyl]-3-oxocyclohexen-1-olate is sourced from PubChem (CID 137279005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).