(6R)-6-(2-phenylethynyl)cyclohexa-2,4-dien-1-one

C14H10O — CID 175981708

IUPAC(6R)-6-(2-phenylethynyl)cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=C[C@@H]1C#Cc1ccccc1
InChIInChI=1S/C14H10O/c15-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9,13H/t13-/m1/s1
InChIKeyLUPXDXYKTOVDFK-CYBMUJFWSA-N
MW194.23 g/mol
LogP2.35
Rot. Bonds

About (6R)-6-(2-phenylethynyl)cyclohexa-2,4-dien-1-one

(6R)-6-(2-phenylethynyl)cyclohexa-2,4-dien-1-one (PubChem CID 175981708) has the molecular formula C14H10O and a molecular weight of 194.23 g/mol. Its IUPAC name is (6R)-6-(2-phenylethynyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6R)-6-(2-phenylethynyl)cyclohexa-2,4-dien-1-one
PubChem CID175981708
Molecular FormulaC14H10O
Molecular Weight194.23 g/mol
Exact Mass194.07
IUPAC Name(6R)-6-(2-phenylethynyl)cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=C[C@@H]1C#Cc1ccccc1
InChIInChI=1S/C14H10O/c15-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9,13H/t13-/m1/s1
InChIKeyLUPXDXYKTOVDFK-CYBMUJFWSA-N
XLogP2.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.35
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 (6R)-6-(2-phenylethynyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of (6R)-6-(2-phenylethynyl)cyclohexa-2,4-dien-1-one (CID 175981708) is (6R)-6-(2-phenylethynyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6R)-6-(2-phenylethynyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for (6R)-6-(2-phenylethynyl)cyclohexa-2,4-dien-1-one is O=C1C=CC=C[C@@H]1C#Cc1ccccc1.
What is the InChIKey of (6R)-6-(2-phenylethynyl)cyclohexa-2,4-dien-1-one?
The InChIKey is LUPXDXYKTOVDFK-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H10O/c15-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9,13H/t13-/m1/s1.
What are the key properties of (6R)-6-(2-phenylethynyl)cyclohexa-2,4-dien-1-one?
(6R)-6-(2-phenylethynyl)cyclohexa-2,4-dien-1-one has a molecular weight of 194.23 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(2-phenylethynyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 175981708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).