2-chloro-3-methoxy-5-methyl(213C)cyclohex-2-en-1-one

C8H11ClO2 — CID 10921032

IUPAC2-chloro-3-methoxy-5-methyl(213C)cyclohex-2-en-1-one
SMILESCOC1=[13C](Cl)C(=O)CC(C)C1
InChIInChI=1S/C8H11ClO2/c1-5-3-6(10)8(9)7(4-5)11-2/h5H,3-4H2,1-2H3/i8+1
InChIKeyHPQQDPABWILDLP-VJJZLTLGSA-N
MW175.62 g/mol
LogP2.08
Rot. Bonds1

About 2-chloro-3-methoxy-5-methyl(213C)cyclohex-2-en-1-one

2-chloro-3-methoxy-5-methyl(213C)cyclohex-2-en-1-one (PubChem CID 10921032) has the molecular formula C8H11ClO2 and a molecular weight of 175.62 g/mol. Its IUPAC name is 2-chloro-3-methoxy-5-methyl(213C)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-chloro-3-methoxy-5-methyl(213C)cyclohex-2-en-1-one
PubChem CID10921032
Molecular FormulaC8H11ClO2
Molecular Weight175.62 g/mol
Exact Mass175.05
IUPAC Name2-chloro-3-methoxy-5-methyl(213C)cyclohex-2-en-1-one
SMILESCOC1=[13C](Cl)C(=O)CC(C)C1
InChIInChI=1S/C8H11ClO2/c1-5-3-6(10)8(9)7(4-5)11-2/h5H,3-4H2,1-2H3/i8+1
InChIKeyHPQQDPABWILDLP-VJJZLTLGSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.62
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

(2-Chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) propanoate
CID 11075244
(2-Chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) acetate
CID 11096037
5,5-Dimethyl-2-chloro-3-(chloromethoxy)-2-cyclohexen-1-one
CID 85910850
2-Chloro-3-[chloro(dideuterio)methoxy]-5,5-dimethylcyclohex-2-en-1-one
CID 101265799
2-Chloro-5,5-dimethyl-3-oxocyclohexen-1-olate
CID 139245839
(5R)-2-chloro-3-methoxy-5-methylcyclohex-2-en-1-one
CID 641131
2-Chloro-3-methoxycyclohex-2-en-1-one
CID 13188835
2-chloro-3-methoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 145002008
2-Chloro-3-methoxy-5-methylcyclohex-2-en-1-one
CID 11008431
2-Chloro-3-ethoxycyclohex-2-en-1-one
CID 45116912
(2-Chloro-3-oxocyclohexen-1-yl) 2-methylpropanoate
CID 71519477
(2-Chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) butanoate
CID 100922301

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methoxy-5-methyl(213C)cyclohex-2-en-1-one?
The IUPAC name of 2-chloro-3-methoxy-5-methyl(213C)cyclohex-2-en-1-one (CID 10921032) is 2-chloro-3-methoxy-5-methyl(213C)cyclohex-2-en-1-one.
What is the SMILES notation for 2-chloro-3-methoxy-5-methyl(213C)cyclohex-2-en-1-one?
The canonical SMILES for 2-chloro-3-methoxy-5-methyl(213C)cyclohex-2-en-1-one is COC1=[13C](Cl)C(=O)CC(C)C1.
What is the InChIKey of 2-chloro-3-methoxy-5-methyl(213C)cyclohex-2-en-1-one?
The InChIKey is HPQQDPABWILDLP-VJJZLTLGSA-N. The full InChI is InChI=1S/C8H11ClO2/c1-5-3-6(10)8(9)7(4-5)11-2/h5H,3-4H2,1-2H3/i8+1.
What are the key properties of 2-chloro-3-methoxy-5-methyl(213C)cyclohex-2-en-1-one?
2-chloro-3-methoxy-5-methyl(213C)cyclohex-2-en-1-one has a molecular weight of 175.62 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methoxy-5-methyl(213C)cyclohex-2-en-1-one is sourced from PubChem (CID 10921032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).