methyl 2-chloro-3-phenylpropanoate

C10H11ClO2 — CID 12678200

IUPACmethyl 2-chloro-3-phenylpropanoate
SMILESCOC(=O)C(Cl)Cc1ccccc1
InChIInChI=1S/C10H11ClO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChIKeyDWKOUAHXOPJAHG-UHFFFAOYSA-N
MW198.65 g/mol
LogP2.01
Rot. Bonds3

About methyl 2-chloro-3-phenylpropanoate

methyl 2-chloro-3-phenylpropanoate (PubChem CID 12678200) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is methyl 2-chloro-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-phenylpropanoate
PubChem CID12678200
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Namemethyl 2-chloro-3-phenylpropanoate
SMILESCOC(=O)C(Cl)Cc1ccccc1
InChIInChI=1S/C10H11ClO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChIKeyDWKOUAHXOPJAHG-UHFFFAOYSA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-phenylpropanoate?
The IUPAC name of methyl 2-chloro-3-phenylpropanoate (CID 12678200) is methyl 2-chloro-3-phenylpropanoate.
What is the SMILES notation for methyl 2-chloro-3-phenylpropanoate?
The canonical SMILES for methyl 2-chloro-3-phenylpropanoate is COC(=O)C(Cl)Cc1ccccc1.
What is the InChIKey of methyl 2-chloro-3-phenylpropanoate?
The InChIKey is DWKOUAHXOPJAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3.
What are the key properties of methyl 2-chloro-3-phenylpropanoate?
methyl 2-chloro-3-phenylpropanoate has a molecular weight of 198.65 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-phenylpropanoate is sourced from PubChem (CID 12678200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).