2-cyclopropylethynyl benzoate

C12H10O2 — CID 140535940

IUPAC2-cyclopropylethynyl benzoate
SMILESO=C(OC#CC1CC1)c1ccccc1
InChIInChI=1S/C12H10O2/c13-12(11-4-2-1-3-5-11)14-9-8-10-6-7-10/h1-5,10H,6-7H2
InChIKeyMXJHCGAPASIFHQ-UHFFFAOYSA-N
MW186.21 g/mol
LogP2.21
Rot. Bonds1

About 2-cyclopropylethynyl benzoate

2-cyclopropylethynyl benzoate (PubChem CID 140535940) has the molecular formula C12H10O2 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-cyclopropylethynyl benzoate.

Molecular Properties

Compound Name2-cyclopropylethynyl benzoate
PubChem CID140535940
Molecular FormulaC12H10O2
Molecular Weight186.21 g/mol
Exact Mass186.07
IUPAC Name2-cyclopropylethynyl benzoate
SMILESO=C(OC#CC1CC1)c1ccccc1
InChIInChI=1S/C12H10O2/c13-12(11-4-2-1-3-5-11)14-9-8-10-6-7-10/h1-5,10H,6-7H2
InChIKeyMXJHCGAPASIFHQ-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
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

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4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate
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[(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate
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CID 161437596
benzoyl benzenecarboperoxoate;hydron
CID 20524010
CID 19766641
CID 19766641
(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylethynyl benzoate?
The IUPAC name of 2-cyclopropylethynyl benzoate (CID 140535940) is 2-cyclopropylethynyl benzoate.
What is the SMILES notation for 2-cyclopropylethynyl benzoate?
The canonical SMILES for 2-cyclopropylethynyl benzoate is O=C(OC#CC1CC1)c1ccccc1.
What is the InChIKey of 2-cyclopropylethynyl benzoate?
The InChIKey is MXJHCGAPASIFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2/c13-12(11-4-2-1-3-5-11)14-9-8-10-6-7-10/h1-5,10H,6-7H2.
What are the key properties of 2-cyclopropylethynyl benzoate?
2-cyclopropylethynyl benzoate has a molecular weight of 186.21 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylethynyl benzoate is sourced from PubChem (CID 140535940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).