2-[(3-chloro-4-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C16H18ClNO3 — CID 135591453

IUPAC2-[(3-chloro-4-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccc(/N=C/C2=C(O)CC(C)(C)CC2=O)cc1Cl
InChIInChI=1S/C16H18ClNO3/c1-16(2)7-13(19)11(14(20)8-16)9-18-10-4-5-15(21-3)12(17)6-10/h4-6,9,19H,7-8H2,1-3H3/b18-9+
InChIKeyNWENWIPLBQUTFE-GIJQJNRQSA-N
MW307.78 g/mol
LogP4.25
Rot. Bonds3

About 2-[(3-chloro-4-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[(3-chloro-4-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135591453) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(3-chloro-4-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135591453
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name2-[(3-chloro-4-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccc(/N=C/C2=C(O)CC(C)(C)CC2=O)cc1Cl
InChIInChI=1S/C16H18ClNO3/c1-16(2)7-13(19)11(14(20)8-16)9-18-10-4-5-15(21-3)12(17)6-10/h4-6,9,19H,7-8H2,1-3H3/b18-9+
InChIKeyNWENWIPLBQUTFE-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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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[(3-chloro-4-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135591453) is 2-[(3-chloro-4-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(3-chloro-4-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(3-chloro-4-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is COc1ccc(/N=C/C2=C(O)CC(C)(C)CC2=O)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is NWENWIPLBQUTFE-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-16(2)7-13(19)11(14(20)8-16)9-18-10-4-5-15(21-3)12(17)6-10/h4-6,9,19H,7-8H2,1-3H3/b18-9+.
What are the key properties of 2-[(3-chloro-4-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[(3-chloro-4-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-[(3-chloro-4-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135591453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).