2-phenylethynyl cyclopropanecarboxylate

C12H10O2 — CID 133064152

IUPAC2-phenylethynyl cyclopropanecarboxylate
SMILESO=C(OC#Cc1ccccc1)C1CC1
InChIInChI=1S/C12H10O2/c13-12(11-6-7-11)14-9-8-10-4-2-1-3-5-10/h1-5,11H,6-7H2
InChIKeyUPWDPEWJWMKMKH-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.95
Rot. Bonds1

About 2-phenylethynyl cyclopropanecarboxylate

2-phenylethynyl cyclopropanecarboxylate (PubChem CID 133064152) has the molecular formula C12H10O2 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-phenylethynyl cyclopropanecarboxylate.

Molecular Properties

Compound Name2-phenylethynyl cyclopropanecarboxylate
PubChem CID133064152
Molecular FormulaC12H10O2
Molecular Weight186.21 g/mol
Exact Mass186.07
IUPAC Name2-phenylethynyl cyclopropanecarboxylate
SMILESO=C(OC#Cc1ccccc1)C1CC1
InChIInChI=1S/C12H10O2/c13-12(11-6-7-11)14-9-8-10-4-2-1-3-5-10/h1-5,11H,6-7H2
InChIKeyUPWDPEWJWMKMKH-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-cyclohexyloxycarbonylcyclohexyl) 4-(2-phenylethynyl)benzoate
CID 20724292
[[4-(2-phenylethynyl)benzoyl]amino] piperidine-4-carboxylate
CID 87103068
4-[(3-phenylprop-2-ynylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532149
bis(2-phenoxyethyl) cyclohexane-1,4-dicarboxylate
CID 71382770
trityl cyclopropanecarboxylate
CID 75455178
1-(3-phenylprop-2-ynoyl)pyrrolidine-3-carboxylic acid
CID 63007154
bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate
CID 71382772
(3-methoxycarbonylcyclopentyl) benzoate
CID 135191852
phenyl 4-ethylcyclohexane-1-carboxylate
CID 53401345
(2-phenylphenyl) cyclopropanecarboxylate
CID 91695306
palladium;bis(3-phenylprop-2-ynoic acid)
CID 139238294
(2-hydroxyphenyl) cyclopropanecarboxylate
CID 91694694

Frequently Asked Questions

What is the IUPAC name of 2-phenylethynyl cyclopropanecarboxylate?
The IUPAC name of 2-phenylethynyl cyclopropanecarboxylate (CID 133064152) is 2-phenylethynyl cyclopropanecarboxylate.
What is the SMILES notation for 2-phenylethynyl cyclopropanecarboxylate?
The canonical SMILES for 2-phenylethynyl cyclopropanecarboxylate is O=C(OC#Cc1ccccc1)C1CC1.
What is the InChIKey of 2-phenylethynyl cyclopropanecarboxylate?
The InChIKey is UPWDPEWJWMKMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2/c13-12(11-6-7-11)14-9-8-10-4-2-1-3-5-10/h1-5,11H,6-7H2.
What are the key properties of 2-phenylethynyl cyclopropanecarboxylate?
2-phenylethynyl cyclopropanecarboxylate has a molecular weight of 186.21 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethynyl cyclopropanecarboxylate is sourced from PubChem (CID 133064152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).