2-(2-methylpentan-3-yl)benzoyl chloride

C13H17ClO — CID 54322055

IUPAC2-(2-methylpentan-3-yl)benzoyl chloride
SMILESCCC(c1ccccc1C(=O)Cl)C(C)C
InChIInChI=1S/C13H17ClO/c1-4-10(9(2)3)11-7-5-6-8-12(11)13(14)15/h5-10H,4H2,1-3H3
InChIKeySSISUXGHHTYCMN-UHFFFAOYSA-N
MW224.73 g/mol
LogP4.22
Rot. Bonds4

About 2-(2-methylpentan-3-yl)benzoyl chloride

2-(2-methylpentan-3-yl)benzoyl chloride (PubChem CID 54322055) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 2-(2-methylpentan-3-yl)benzoyl chloride.

Molecular Properties

Compound Name2-(2-methylpentan-3-yl)benzoyl chloride
PubChem CID54322055
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name2-(2-methylpentan-3-yl)benzoyl chloride
SMILESCCC(c1ccccc1C(=O)Cl)C(C)C
InChIInChI=1S/C13H17ClO/c1-4-10(9(2)3)11-7-5-6-8-12(11)13(14)15/h5-10H,4H2,1-3H3
InChIKeySSISUXGHHTYCMN-UHFFFAOYSA-N
XLogP4.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-butan-2-ylbenzene-1,3-dicarbonyl chloride
CID 139767662
2-butan-2-yloxybenzoyl chloride
CID 134306055
2-(2-methylbutoxy)benzoyl chloride
CID 139627306
2-hydroxy-3-propan-2-ylbenzoyl chloride
CID 154138899
benzene-1,2-dicarbonyl chloride;thiohypochlorous acid
CID 172771249
1,2-bis(2-propan-2-ylphenyl)ethane-1,2-dione
CID 67945637
2-ethylsulfonylbenzoyl chloride
CID 18978016
2-propan-2-yloxybenzoyl chloride
CID 15921914
benzene-1,2-dicarbonyl chloride;2,2-diethylpropanedioyl dichloride;oxalyl dichloride
CID 160847623
(2,5-dioxopyrrolidin-1-yl) 2-propan-2-ylbenzoate;2-propan-2-ylbenzoyl chloride
CID 142951226
(2-butan-2-ylphenyl)-phenylmethanone;hydrochloride
CID 23128537
2-N-[2-(2-methylpentan-3-yl)phenyl]-1-N-phenylbenzene-1,2-diamine
CID 144714083

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpentan-3-yl)benzoyl chloride?
The IUPAC name of 2-(2-methylpentan-3-yl)benzoyl chloride (CID 54322055) is 2-(2-methylpentan-3-yl)benzoyl chloride.
What is the SMILES notation for 2-(2-methylpentan-3-yl)benzoyl chloride?
The canonical SMILES for 2-(2-methylpentan-3-yl)benzoyl chloride is CCC(c1ccccc1C(=O)Cl)C(C)C.
What is the InChIKey of 2-(2-methylpentan-3-yl)benzoyl chloride?
The InChIKey is SSISUXGHHTYCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-4-10(9(2)3)11-7-5-6-8-12(11)13(14)15/h5-10H,4H2,1-3H3.
What are the key properties of 2-(2-methylpentan-3-yl)benzoyl chloride?
2-(2-methylpentan-3-yl)benzoyl chloride has a molecular weight of 224.73 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpentan-3-yl)benzoyl chloride is sourced from PubChem (CID 54322055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).