1-[1-(3-chlorophenyl)cyclobutyl]propane-1,2-dione

C13H13ClO2 — CID 122222520

IUPAC1-[1-(3-chlorophenyl)cyclobutyl]propane-1,2-dione
SMILESCC(=O)C(=O)C1(c2cccc(Cl)c2)CCC1
InChIInChI=1S/C13H13ClO2/c1-9(15)12(16)13(6-3-7-13)10-4-2-5-11(14)8-10/h2,4-5,8H,3,6-7H2,1H3
InChIKeyHXOJIRMZMPLZSE-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.92
Rot. Bonds3

About 1-[1-(3-chlorophenyl)cyclobutyl]propane-1,2-dione

1-[1-(3-chlorophenyl)cyclobutyl]propane-1,2-dione (PubChem CID 122222520) has the molecular formula C13H13ClO2 and a molecular weight of 236.70 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)cyclobutyl]propane-1,2-dione.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)cyclobutyl]propane-1,2-dione
PubChem CID122222520
Molecular FormulaC13H13ClO2
Molecular Weight236.70 g/mol
Exact Mass236.06
IUPAC Name1-[1-(3-chlorophenyl)cyclobutyl]propane-1,2-dione
SMILESCC(=O)C(=O)C1(c2cccc(Cl)c2)CCC1
InChIInChI=1S/C13H13ClO2/c1-9(15)12(16)13(6-3-7-13)10-4-2-5-11(14)8-10/h2,4-5,8H,3,6-7H2,1H3
InChIKeyHXOJIRMZMPLZSE-UHFFFAOYSA-N
XLogP2.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)cyclopentane-1-carboxylate
CID 26365664
N-(2-acetamidoethyl)-1-(3-chlorophenyl)cyclobutane-1-carboxamide
CID 46451340
bis[1-(3-chlorophenyl)cyclopropyl]methanone
CID 141485401
[1-(3-chlorophenyl)cyclobutyl]-(4-methylpiperidin-1-yl)methanone
CID 134018025
[1-(3-chlorophenyl)cyclohexyl]-piperazin-1-ylmethanone
CID 119401673
1-(3-chlorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)cyclobutane-1-carboxamide
CID 103825229
[1-(3-chlorophenyl)cyclopentyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 55687550
1-[1-(4-methylphenyl)cyclobutyl]propane-1,2-dione
CID 122222517
N-[1-(3-chlorophenyl)cyclopentyl]acetamide
CID 110441196
[1-(3-chlorophenyl)cyclobutyl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102785318
1-[1-(3-chlorophenyl)cyclopentanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256737
1-(3-chlorophenyl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]cyclobutane-1-carboxamide
CID 36545531

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)cyclobutyl]propane-1,2-dione?
The IUPAC name of 1-[1-(3-chlorophenyl)cyclobutyl]propane-1,2-dione (CID 122222520) is 1-[1-(3-chlorophenyl)cyclobutyl]propane-1,2-dione.
What is the SMILES notation for 1-[1-(3-chlorophenyl)cyclobutyl]propane-1,2-dione?
The canonical SMILES for 1-[1-(3-chlorophenyl)cyclobutyl]propane-1,2-dione is CC(=O)C(=O)C1(c2cccc(Cl)c2)CCC1.
What is the InChIKey of 1-[1-(3-chlorophenyl)cyclobutyl]propane-1,2-dione?
The InChIKey is HXOJIRMZMPLZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO2/c1-9(15)12(16)13(6-3-7-13)10-4-2-5-11(14)8-10/h2,4-5,8H,3,6-7H2,1H3.
What are the key properties of 1-[1-(3-chlorophenyl)cyclobutyl]propane-1,2-dione?
1-[1-(3-chlorophenyl)cyclobutyl]propane-1,2-dione has a molecular weight of 236.70 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)cyclobutyl]propane-1,2-dione is sourced from PubChem (CID 122222520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).