2-(2-chlorobenzoyl)cyclohexane-1,3-dione

C13H11ClO3 — CID 14301628

IUPAC2-(2-chlorobenzoyl)cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1C(=O)c1ccccc1Cl
InChIInChI=1S/C13H11ClO3/c14-9-5-2-1-4-8(9)13(17)12-10(15)6-3-7-11(12)16/h1-2,4-5,12H,3,6-7H2
InChIKeyTYJXBELAFWQDPT-UHFFFAOYSA-N
MW250.68 g/mol
LogP2.46
Rot. Bonds2

About 2-(2-chlorobenzoyl)cyclohexane-1,3-dione

2-(2-chlorobenzoyl)cyclohexane-1,3-dione (PubChem CID 14301628) has the molecular formula C13H11ClO3 and a molecular weight of 250.68 g/mol. Its IUPAC name is 2-(2-chlorobenzoyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2-chlorobenzoyl)cyclohexane-1,3-dione
PubChem CID14301628
Molecular FormulaC13H11ClO3
Molecular Weight250.68 g/mol
Exact Mass250.04
IUPAC Name2-(2-chlorobenzoyl)cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1C(=O)c1ccccc1Cl
InChIInChI=1S/C13H11ClO3/c14-9-5-2-1-4-8(9)13(17)12-10(15)6-3-7-11(12)16/h1-2,4-5,12H,3,6-7H2
InChIKeyTYJXBELAFWQDPT-UHFFFAOYSA-N
XLogP2.46
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-3-methylsulfonylbenzoyl)cyclohexane-1,3-dione
CID 54455763
2-(2-prop-2-enylbenzoyl)cyclohexane-1,3-dione
CID 70080157
2-(2-fluorobenzoyl)cyclopentane-1,3-dione
CID 125483362
2-chloro-N-[2-(2,6-dioxocyclohexyl)propan-2-yl]benzamide
CID 17333825
3-bicyclo[3.1.0]hexanyl-(2-chlorophenyl)methanone
CID 114963326
2-[2-(nitromethylsulfonyl)benzoyl]cyclohexane-1,3-dione
CID 22498045
1-(2-chlorophenyl)-3-(2-oxocyclopentyl)propane-1,3-dione
CID 10683077
4-(2-chlorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one
CID 72708489
(2-aminocyclopentyl)-(2-chlorophenyl)methanone
CID 116580051
2-[2-[chloromethoxy(methylsulfonylmethoxy)methyl]benzoyl]cyclohexane-1,3-dione
CID 139788612
(2-aminocycloheptyl)-(2-chlorophenyl)methanone
CID 116595085
2-benzoylcyclopentane-1,3-dione
CID 15625879

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorobenzoyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(2-chlorobenzoyl)cyclohexane-1,3-dione (CID 14301628) is 2-(2-chlorobenzoyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2-chlorobenzoyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(2-chlorobenzoyl)cyclohexane-1,3-dione is O=C1CCCC(=O)C1C(=O)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorobenzoyl)cyclohexane-1,3-dione?
The InChIKey is TYJXBELAFWQDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO3/c14-9-5-2-1-4-8(9)13(17)12-10(15)6-3-7-11(12)16/h1-2,4-5,12H,3,6-7H2.
What are the key properties of 2-(2-chlorobenzoyl)cyclohexane-1,3-dione?
2-(2-chlorobenzoyl)cyclohexane-1,3-dione has a molecular weight of 250.68 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorobenzoyl)cyclohexane-1,3-dione is sourced from PubChem (CID 14301628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).