5-(2-chloro-6-methylphenyl)cyclohexane-1,3-dione

C13H13ClO2 — CID 143450624

IUPAC5-(2-chloro-6-methylphenyl)cyclohexane-1,3-dione
SMILESCc1cccc(Cl)c1C1CC(=O)CC(=O)C1
InChIInChI=1S/C13H13ClO2/c1-8-3-2-4-12(14)13(8)9-5-10(15)7-11(16)6-9/h2-4,9H,5-7H2,1H3
InChIKeyKAMXWFHKDHKTKC-UHFFFAOYSA-N
MW236.70 g/mol
LogP3.05
Rot. Bonds1

About 5-(2-chloro-6-methylphenyl)cyclohexane-1,3-dione

5-(2-chloro-6-methylphenyl)cyclohexane-1,3-dione (PubChem CID 143450624) has the molecular formula C13H13ClO2 and a molecular weight of 236.70 g/mol. Its IUPAC name is 5-(2-chloro-6-methylphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(2-chloro-6-methylphenyl)cyclohexane-1,3-dione
PubChem CID143450624
Molecular FormulaC13H13ClO2
Molecular Weight236.70 g/mol
Exact Mass236.06
IUPAC Name5-(2-chloro-6-methylphenyl)cyclohexane-1,3-dione
SMILESCc1cccc(Cl)c1C1CC(=O)CC(=O)C1
InChIInChI=1S/C13H13ClO2/c1-8-3-2-4-12(14)13(8)9-5-10(15)7-11(16)6-9/h2-4,9H,5-7H2,1H3
InChIKeyKAMXWFHKDHKTKC-UHFFFAOYSA-N
XLogP3.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-(2,6-dimethylphenyl)cyclohexane-1,3-dione
CID 52939086
1-chloro-3-methyl-2-(4-methylcyclohexyl)benzene
CID 163634029
3-(2-chloro-6-methylphenyl)pyrrolidine
CID 117103928
3-(2,6-dimethylphenyl)cyclohexan-1-one
CID 24723962
(4S)-4-(2-chloro-6-methylphenyl)imidazolidin-2-one
CID 131150939
4-amino-5-chloro-3,4-dihydro-1H-naphthalen-2-one
CID 55263652
5-(6-chloro-4,7-dimethyl-2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione
CID 54045031
(4R)-4-(2-chloro-6-methylphenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 171184596
4-(2,6-dichlorophenyl)-1-methylpyrrolidin-2-one
CID 22759477
5-(3,4-dichlorophenyl)cyclohexane-1,3-dione
CID 599126
(2R)-2-(2-chlorophenyl)-5-methyl-2,3-dihydrochromen-4-one
CID 129388523
(4R)-4-(2-chloro-6-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188497

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-6-methylphenyl)cyclohexane-1,3-dione?
The IUPAC name of 5-(2-chloro-6-methylphenyl)cyclohexane-1,3-dione (CID 143450624) is 5-(2-chloro-6-methylphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(2-chloro-6-methylphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(2-chloro-6-methylphenyl)cyclohexane-1,3-dione is Cc1cccc(Cl)c1C1CC(=O)CC(=O)C1.
What is the InChIKey of 5-(2-chloro-6-methylphenyl)cyclohexane-1,3-dione?
The InChIKey is KAMXWFHKDHKTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO2/c1-8-3-2-4-12(14)13(8)9-5-10(15)7-11(16)6-9/h2-4,9H,5-7H2,1H3.
What are the key properties of 5-(2-chloro-6-methylphenyl)cyclohexane-1,3-dione?
5-(2-chloro-6-methylphenyl)cyclohexane-1,3-dione has a molecular weight of 236.70 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-6-methylphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 143450624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).