2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C16H18ClNO3 — CID 135452131

IUPAC2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccc(Cl)cc1/N=C/C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C16H18ClNO3/c1-16(2)7-13(19)11(14(20)8-16)9-18-12-6-10(17)4-5-15(12)21-3/h4-6,9,19H,7-8H2,1-3H3/b18-9+
InChIKeyJKOSTLYWALGVNY-GIJQJNRQSA-N
MW307.78 g/mol
LogP4.25
Rot. Bonds3

About 2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135452131) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135452131
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccc(Cl)cc1/N=C/C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C16H18ClNO3/c1-16(2)7-13(19)11(14(20)8-16)9-18-12-6-10(17)4-5-15(12)21-3/h4-6,9,19H,7-8H2,1-3H3/b18-9+
InChIKeyJKOSTLYWALGVNY-GIJQJNRQSA-N
XLogP4.25
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-{[(2,5-Dimethoxyphenyl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione
CID 135449275
2-{[(4-Methoxyphenyl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione
CID 135403077
3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135414050
3-[(5-chloro-2-methoxyanilino)methylene]-6-methyl-2H-pyran-2,4(3H)-dione
CID 135422772
5-(4-chlorophenyl)-3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]cyclohex-2-en-1-one
CID 136499025
2-[(5-Chloro-2-methoxyanilino)methylene]-5-phenylcyclohexane-1,3-dione
CID 135411464
2-[(5-Chloro-2-hydroxyanilino)methylene]-5-(4-methoxyphenyl)-1,3-cyclohexanedione
CID 135459327
2-(((2-Methoxyphenyl)amino)methylene)-5,5-dimethylcyclohexane-1,3-dione
CID 135472577
4-chloro-2-[[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]phenol
CID 139214741
4-[(5-Chloro-2-methoxyphenyl)iminomethyl]phenol
CID 868482
2-(1-((2-Methoxyphenyl)amino)propylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 135413104
2-{[(2-Ethoxyphenyl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione
CID 135416786

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135452131) is 2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is COc1ccc(Cl)cc1/N=C/C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is JKOSTLYWALGVNY-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-16(2)7-13(19)11(14(20)8-16)9-18-12-6-10(17)4-5-15(12)21-3/h4-6,9,19H,7-8H2,1-3H3/b18-9+.
What are the key properties of 2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 307.78 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135452131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).