2-(4-cyclopenta-2,4-dien-1-ylphenyl)oxirane

C13H12O — CID 130210947

IUPAC2-(4-cyclopenta-2,4-dien-1-ylphenyl)oxirane
SMILESC1=CC(c2ccc(C3CO3)cc2)C=C1
InChIInChI=1S/C13H12O/c1-2-4-10(3-1)11-5-7-12(8-6-11)13-9-14-13/h1-8,10,13H,9H2
InChIKeyXUBKRFLDXNADGP-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.97
Rot. Bonds2

About 2-(4-cyclopenta-2,4-dien-1-ylphenyl)oxirane

2-(4-cyclopenta-2,4-dien-1-ylphenyl)oxirane (PubChem CID 130210947) has the molecular formula C13H12O and a molecular weight of 184.24 g/mol. Its IUPAC name is 2-(4-cyclopenta-2,4-dien-1-ylphenyl)oxirane.

Molecular Properties

Compound Name2-(4-cyclopenta-2,4-dien-1-ylphenyl)oxirane
PubChem CID130210947
Molecular FormulaC13H12O
Molecular Weight184.24 g/mol
Exact Mass184.09
IUPAC Name2-(4-cyclopenta-2,4-dien-1-ylphenyl)oxirane
SMILESC1=CC(c2ccc(C3CO3)cc2)C=C1
InChIInChI=1S/C13H12O/c1-2-4-10(3-1)11-5-7-12(8-6-11)13-9-14-13/h1-8,10,13H,9H2
InChIKeyXUBKRFLDXNADGP-UHFFFAOYSA-N
XLogP2.97
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopenta-2,4-dien-1-ylphenyl)oxirane?
The IUPAC name of 2-(4-cyclopenta-2,4-dien-1-ylphenyl)oxirane (CID 130210947) is 2-(4-cyclopenta-2,4-dien-1-ylphenyl)oxirane.
What is the SMILES notation for 2-(4-cyclopenta-2,4-dien-1-ylphenyl)oxirane?
The canonical SMILES for 2-(4-cyclopenta-2,4-dien-1-ylphenyl)oxirane is C1=CC(c2ccc(C3CO3)cc2)C=C1.
What is the InChIKey of 2-(4-cyclopenta-2,4-dien-1-ylphenyl)oxirane?
The InChIKey is XUBKRFLDXNADGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O/c1-2-4-10(3-1)11-5-7-12(8-6-11)13-9-14-13/h1-8,10,13H,9H2.
What are the key properties of 2-(4-cyclopenta-2,4-dien-1-ylphenyl)oxirane?
2-(4-cyclopenta-2,4-dien-1-ylphenyl)oxirane has a molecular weight of 184.24 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopenta-2,4-dien-1-ylphenyl)oxirane is sourced from PubChem (CID 130210947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).