3-phenyloxirane-2-carbaldehyde

C9H8O2 — CID 11194419

IUPAC3-phenyloxirane-2-carbaldehyde
SMILESO=CC1OC1c1ccccc1
InChIInChI=1S/C9H8O2/c10-6-8-9(11-8)7-4-2-1-3-5-7/h1-6,8-9H
InChIKeyMNDACYSEJXGHML-UHFFFAOYSA-N
MW148.16 g/mol
LogP1.33
Rot. Bonds2

About 3-phenyloxirane-2-carbaldehyde

3-phenyloxirane-2-carbaldehyde (PubChem CID 11194419) has the molecular formula C9H8O2 and a molecular weight of 148.16 g/mol. Its IUPAC name is 3-phenyloxirane-2-carbaldehyde.

Molecular Properties

Compound Name3-phenyloxirane-2-carbaldehyde
PubChem CID11194419
Molecular FormulaC9H8O2
Molecular Weight148.16 g/mol
Exact Mass148.05
IUPAC Name3-phenyloxirane-2-carbaldehyde
SMILESO=CC1OC1c1ccccc1
InChIInChI=1S/C9H8O2/c10-6-8-9(11-8)7-4-2-1-3-5-7/h1-6,8-9H
InChIKeyMNDACYSEJXGHML-UHFFFAOYSA-N
XLogP1.33
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-phenyloxirane-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-phenyloxirane-2-carbaldehyde?
The IUPAC name of 3-phenyloxirane-2-carbaldehyde (CID 11194419) is 3-phenyloxirane-2-carbaldehyde.
What is the SMILES notation for 3-phenyloxirane-2-carbaldehyde?
The canonical SMILES for 3-phenyloxirane-2-carbaldehyde is O=CC1OC1c1ccccc1.
What is the InChIKey of 3-phenyloxirane-2-carbaldehyde?
The InChIKey is MNDACYSEJXGHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2/c10-6-8-9(11-8)7-4-2-1-3-5-7/h1-6,8-9H.
What are the key properties of 3-phenyloxirane-2-carbaldehyde?
3-phenyloxirane-2-carbaldehyde has a molecular weight of 148.16 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyloxirane-2-carbaldehyde is sourced from PubChem (CID 11194419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).