(2-chlorophenyl) prop-2-ynoate

C9H5ClO2 — CID 130728916

IUPAC(2-chlorophenyl) prop-2-ynoate
SMILESC#CC(=O)Oc1ccccc1Cl
InChIInChI=1S/C9H5ClO2/c1-2-9(11)12-8-6-4-3-5-7(8)10/h1,3-6H
InChIKeyGHJOTWBHMSBKKT-UHFFFAOYSA-N
MW180.59 g/mol
LogP1.88
Rot. Bonds1

About (2-chlorophenyl) prop-2-ynoate

(2-chlorophenyl) prop-2-ynoate (PubChem CID 130728916) has the molecular formula C9H5ClO2 and a molecular weight of 180.59 g/mol. Its IUPAC name is (2-chlorophenyl) prop-2-ynoate.

Molecular Properties

Compound Name(2-chlorophenyl) prop-2-ynoate
PubChem CID130728916
Molecular FormulaC9H5ClO2
Molecular Weight180.59 g/mol
Exact Mass180.00
IUPAC Name(2-chlorophenyl) prop-2-ynoate
SMILESC#CC(=O)Oc1ccccc1Cl
InChIInChI=1S/C9H5ClO2/c1-2-9(11)12-8-6-4-3-5-7(8)10/h1,3-6H
InChIKeyGHJOTWBHMSBKKT-UHFFFAOYSA-N
XLogP1.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.59
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2-chlorophenyl) 2-aminoacetate;hydrochloride
CID 174643390
(2-chlorophenyl) 3-aminopropanoate
CID 82112337
(2-chlorophenyl) (2R)-2-bromopropanoate
CID 91194587
(2-chlorophenyl) 2-methoxyacetate
CID 542147
(2-chlorophenyl) 4-bromobenzoate
CID 530842
(2-chlorophenyl) oxirane-2-carboxylate
CID 87937110
(2-chlorophenyl) N-ethenylcarbamate
CID 71409284
but-2-ynedioic acid;phenyl prop-2-ynoate
CID 174844571
(2-chlorophenyl) 2-chloro-3-oxo-3-phenylpropanoate
CID 175409197
(2-chlorophenyl) 2-(4-chlorophenyl)acetate
CID 3431914
(2-chlorophenyl) 4-ethylbenzoate
CID 583746
5-(2-chlorophenoxy)-5-oxopentanoic acid
CID 57264991

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) prop-2-ynoate?
The IUPAC name of (2-chlorophenyl) prop-2-ynoate (CID 130728916) is (2-chlorophenyl) prop-2-ynoate.
What is the SMILES notation for (2-chlorophenyl) prop-2-ynoate?
The canonical SMILES for (2-chlorophenyl) prop-2-ynoate is C#CC(=O)Oc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl) prop-2-ynoate?
The InChIKey is GHJOTWBHMSBKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO2/c1-2-9(11)12-8-6-4-3-5-7(8)10/h1,3-6H.
What are the key properties of (2-chlorophenyl) prop-2-ynoate?
(2-chlorophenyl) prop-2-ynoate has a molecular weight of 180.59 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) prop-2-ynoate is sourced from PubChem (CID 130728916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).