3-(cyclobutanecarbonyl)benzoyl chloride

C12H11ClO2 — CID 123709690

IUPAC3-(cyclobutanecarbonyl)benzoyl chloride
SMILESO=C(Cl)c1cccc(C(=O)C2CCC2)c1
InChIInChI=1S/C12H11ClO2/c13-12(15)10-6-2-5-9(7-10)11(14)8-3-1-4-8/h2,5-8H,1,3-4H2
InChIKeyBNKRAIKGYSFBIR-UHFFFAOYSA-N
MW222.67 g/mol
LogP3.05
Rot. Bonds3

About 3-(cyclobutanecarbonyl)benzoyl chloride

3-(cyclobutanecarbonyl)benzoyl chloride (PubChem CID 123709690) has the molecular formula C12H11ClO2 and a molecular weight of 222.67 g/mol. Its IUPAC name is 3-(cyclobutanecarbonyl)benzoyl chloride.

Molecular Properties

Compound Name3-(cyclobutanecarbonyl)benzoyl chloride
PubChem CID123709690
Molecular FormulaC12H11ClO2
Molecular Weight222.67 g/mol
Exact Mass222.04
IUPAC Name3-(cyclobutanecarbonyl)benzoyl chloride
SMILESO=C(Cl)c1cccc(C(=O)C2CCC2)c1
InChIInChI=1S/C12H11ClO2/c13-12(15)10-6-2-5-9(7-10)11(14)8-3-1-4-8/h2,5-8H,1,3-4H2
InChIKeyBNKRAIKGYSFBIR-UHFFFAOYSA-N
XLogP3.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl-(3-fluorophenyl)methanone
CID 24724195
cyclooctyl-(3-cyclopropyloxyphenyl)methanone
CID 114521228
cyclobutyl-(3,4-dichlorophenyl)methanone
CID 24724150
(3-tert-butylphenyl)-cyclopentylmethanone
CID 146005494
ethyl 3-(cyclopentanecarbonyl)benzoate
CID 24724160
cycloheptyl-(3-methoxyphenyl)methanone
CID 65399617
cyclopentyl-[3-(methylamino)phenyl]methanone
CID 116917362
cyclohexyl-(3-methylsulfanylphenyl)methanone
CID 146007628
[3-(chloroamino)cyclohexyl]-(3-ethylphenyl)methanone
CID 130342338
cis-(1R,3S)-3-(3-methoxybenzoyl)cyclohexane-1-carboxylic acid
CID 24722452
[3-(cyclohexanecarbonyl)phenyl] acetate
CID 146010619
3-bicyclo[3.1.0]hexanyl-(3-cyclobutylphenyl)methanone
CID 115814566

Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutanecarbonyl)benzoyl chloride?
The IUPAC name of 3-(cyclobutanecarbonyl)benzoyl chloride (CID 123709690) is 3-(cyclobutanecarbonyl)benzoyl chloride.
What is the SMILES notation for 3-(cyclobutanecarbonyl)benzoyl chloride?
The canonical SMILES for 3-(cyclobutanecarbonyl)benzoyl chloride is O=C(Cl)c1cccc(C(=O)C2CCC2)c1.
What is the InChIKey of 3-(cyclobutanecarbonyl)benzoyl chloride?
The InChIKey is BNKRAIKGYSFBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO2/c13-12(15)10-6-2-5-9(7-10)11(14)8-3-1-4-8/h2,5-8H,1,3-4H2.
What are the key properties of 3-(cyclobutanecarbonyl)benzoyl chloride?
3-(cyclobutanecarbonyl)benzoyl chloride has a molecular weight of 222.67 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutanecarbonyl)benzoyl chloride is sourced from PubChem (CID 123709690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).