2-methyl-3-phenylpropanoyl chloride

C10H11ClO — CID 11679924

IUPAC2-methyl-3-phenylpropanoyl chloride
SMILESCC(Cc1ccccc1)C(=O)Cl
InChIInChI=1S/C10H11ClO/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyOWAWAFKVPTWIBP-UHFFFAOYSA-N
MW182.65 g/mol
LogP2.63
Rot. Bonds3

About 2-methyl-3-phenylpropanoyl chloride

2-methyl-3-phenylpropanoyl chloride (PubChem CID 11679924) has the molecular formula C10H11ClO and a molecular weight of 182.65 g/mol. Its IUPAC name is 2-methyl-3-phenylpropanoyl chloride.

Molecular Properties

Compound Name2-methyl-3-phenylpropanoyl chloride
PubChem CID11679924
Molecular FormulaC10H11ClO
Molecular Weight182.65 g/mol
Exact Mass182.05
IUPAC Name2-methyl-3-phenylpropanoyl chloride
SMILESCC(Cc1ccccc1)C(=O)Cl
InChIInChI=1S/C10H11ClO/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyOWAWAFKVPTWIBP-UHFFFAOYSA-N
XLogP2.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.65
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenylpropanoyl chloride?
The IUPAC name of 2-methyl-3-phenylpropanoyl chloride (CID 11679924) is 2-methyl-3-phenylpropanoyl chloride.
What is the SMILES notation for 2-methyl-3-phenylpropanoyl chloride?
The canonical SMILES for 2-methyl-3-phenylpropanoyl chloride is CC(Cc1ccccc1)C(=O)Cl.
What is the InChIKey of 2-methyl-3-phenylpropanoyl chloride?
The InChIKey is OWAWAFKVPTWIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3.
What are the key properties of 2-methyl-3-phenylpropanoyl chloride?
2-methyl-3-phenylpropanoyl chloride has a molecular weight of 182.65 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenylpropanoyl chloride is sourced from PubChem (CID 11679924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).