6-(4-ethynylphenyl)bicyclo[4.1.0]heptan-3-one

C15H14O — CID 162735215

IUPAC6-(4-ethynylphenyl)bicyclo[4.1.0]heptan-3-one
SMILESC#Cc1ccc(C23CCC(=O)CC2C3)cc1
InChIInChI=1S/C15H14O/c1-2-11-3-5-12(6-4-11)15-8-7-14(16)9-13(15)10-15/h1,3-6,13H,7-10H2
InChIKeyYNLADWQCXVFGDJ-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.68
Rot. Bonds1

About 6-(4-ethynylphenyl)bicyclo[4.1.0]heptan-3-one

6-(4-ethynylphenyl)bicyclo[4.1.0]heptan-3-one (PubChem CID 162735215) has the molecular formula C15H14O and a molecular weight of 210.28 g/mol. Its IUPAC name is 6-(4-ethynylphenyl)bicyclo[4.1.0]heptan-3-one.

Molecular Properties

Compound Name6-(4-ethynylphenyl)bicyclo[4.1.0]heptan-3-one
PubChem CID162735215
Molecular FormulaC15H14O
Molecular Weight210.28 g/mol
Exact Mass210.10
IUPAC Name6-(4-ethynylphenyl)bicyclo[4.1.0]heptan-3-one
SMILESC#Cc1ccc(C23CCC(=O)CC2C3)cc1
InChIInChI=1S/C15H14O/c1-2-11-3-5-12(6-4-11)15-8-7-14(16)9-13(15)10-15/h1,3-6,13H,7-10H2
InChIKeyYNLADWQCXVFGDJ-UHFFFAOYSA-N
XLogP2.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 6-(4-ethynylphenyl)bicyclo[4.1.0]heptan-3-one?
The IUPAC name of 6-(4-ethynylphenyl)bicyclo[4.1.0]heptan-3-one (CID 162735215) is 6-(4-ethynylphenyl)bicyclo[4.1.0]heptan-3-one.
What is the SMILES notation for 6-(4-ethynylphenyl)bicyclo[4.1.0]heptan-3-one?
The canonical SMILES for 6-(4-ethynylphenyl)bicyclo[4.1.0]heptan-3-one is C#Cc1ccc(C23CCC(=O)CC2C3)cc1.
What is the InChIKey of 6-(4-ethynylphenyl)bicyclo[4.1.0]heptan-3-one?
The InChIKey is YNLADWQCXVFGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O/c1-2-11-3-5-12(6-4-11)15-8-7-14(16)9-13(15)10-15/h1,3-6,13H,7-10H2.
What are the key properties of 6-(4-ethynylphenyl)bicyclo[4.1.0]heptan-3-one?
6-(4-ethynylphenyl)bicyclo[4.1.0]heptan-3-one has a molecular weight of 210.28 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethynylphenyl)bicyclo[4.1.0]heptan-3-one is sourced from PubChem (CID 162735215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).