methyl 3-(2-chlorophenyl)prop-2-ynoate

C10H7ClO2 — CID 825796

IUPACmethyl 3-(2-chlorophenyl)prop-2-ynoate
SMILESCOC(=O)C#Cc1ccccc1Cl
InChIInChI=1S/C10H7ClO2/c1-13-10(12)7-6-8-4-2-3-5-9(8)11/h2-5H,1H3
InChIKeyZFZAZEWQSDUUER-UHFFFAOYSA-N
MW194.62 g/mol
LogP1.86
Rot. Bonds

About methyl 3-(2-chlorophenyl)prop-2-ynoate

methyl 3-(2-chlorophenyl)prop-2-ynoate (PubChem CID 825796) has the molecular formula C10H7ClO2 and a molecular weight of 194.62 g/mol. Its IUPAC name is methyl 3-(2-chlorophenyl)prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-(2-chlorophenyl)prop-2-ynoate
PubChem CID825796
Molecular FormulaC10H7ClO2
Molecular Weight194.62 g/mol
Exact Mass194.01
IUPAC Namemethyl 3-(2-chlorophenyl)prop-2-ynoate
SMILESCOC(=O)C#Cc1ccccc1Cl
InChIInChI=1S/C10H7ClO2/c1-13-10(12)7-6-8-4-2-3-5-9(8)11/h2-5H,1H3
InChIKeyZFZAZEWQSDUUER-UHFFFAOYSA-N
XLogP1.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.62
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chlorophenyl)prop-2-ynoate?
The IUPAC name of methyl 3-(2-chlorophenyl)prop-2-ynoate (CID 825796) is methyl 3-(2-chlorophenyl)prop-2-ynoate.
What is the SMILES notation for methyl 3-(2-chlorophenyl)prop-2-ynoate?
The canonical SMILES for methyl 3-(2-chlorophenyl)prop-2-ynoate is COC(=O)C#Cc1ccccc1Cl.
What is the InChIKey of methyl 3-(2-chlorophenyl)prop-2-ynoate?
The InChIKey is ZFZAZEWQSDUUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO2/c1-13-10(12)7-6-8-4-2-3-5-9(8)11/h2-5H,1H3.
What are the key properties of methyl 3-(2-chlorophenyl)prop-2-ynoate?
methyl 3-(2-chlorophenyl)prop-2-ynoate has a molecular weight of 194.62 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chlorophenyl)prop-2-ynoate is sourced from PubChem (CID 825796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).