[2-(oxirane-2-carbonyl)phenyl]-(oxiran-2-yl)methanone

C12H10O4 — CID 141300855

IUPAC[2-(oxirane-2-carbonyl)phenyl]-(oxiran-2-yl)methanone
SMILESO=C(c1ccccc1C(=O)C1CO1)C1CO1
InChIInChI=1S/C12H10O4/c13-11(9-5-15-9)7-3-1-2-4-8(7)12(14)10-6-16-10/h1-4,9-10H,5-6H2
InChIKeyPQVMKYILDFRKOD-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.85
Rot. Bonds4

About [2-(oxirane-2-carbonyl)phenyl]-(oxiran-2-yl)methanone

[2-(oxirane-2-carbonyl)phenyl]-(oxiran-2-yl)methanone (PubChem CID 141300855) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is [2-(oxirane-2-carbonyl)phenyl]-(oxiran-2-yl)methanone.

Molecular Properties

Compound Name[2-(oxirane-2-carbonyl)phenyl]-(oxiran-2-yl)methanone
PubChem CID141300855
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name[2-(oxirane-2-carbonyl)phenyl]-(oxiran-2-yl)methanone
SMILESO=C(c1ccccc1C(=O)C1CO1)C1CO1
InChIInChI=1S/C12H10O4/c13-11(9-5-15-9)7-3-1-2-4-8(7)12(14)10-6-16-10/h1-4,9-10H,5-6H2
InChIKeyPQVMKYILDFRKOD-UHFFFAOYSA-N
XLogP0.85
TPSA59.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(oxirane-2-carbonyl)phenyl]-(oxiran-2-yl)methanone?
The IUPAC name of [2-(oxirane-2-carbonyl)phenyl]-(oxiran-2-yl)methanone (CID 141300855) is [2-(oxirane-2-carbonyl)phenyl]-(oxiran-2-yl)methanone.
What is the SMILES notation for [2-(oxirane-2-carbonyl)phenyl]-(oxiran-2-yl)methanone?
The canonical SMILES for [2-(oxirane-2-carbonyl)phenyl]-(oxiran-2-yl)methanone is O=C(c1ccccc1C(=O)C1CO1)C1CO1.
What is the InChIKey of [2-(oxirane-2-carbonyl)phenyl]-(oxiran-2-yl)methanone?
The InChIKey is PQVMKYILDFRKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c13-11(9-5-15-9)7-3-1-2-4-8(7)12(14)10-6-16-10/h1-4,9-10H,5-6H2.
What are the key properties of [2-(oxirane-2-carbonyl)phenyl]-(oxiran-2-yl)methanone?
[2-(oxirane-2-carbonyl)phenyl]-(oxiran-2-yl)methanone has a molecular weight of 218.21 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(oxirane-2-carbonyl)phenyl]-(oxiran-2-yl)methanone is sourced from PubChem (CID 141300855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).