oxirane-2-carbaldehyde

C3H4O2 — CID 13002

IUPACoxirane-2-carbaldehyde
SMILESO=CC1CO1
InChIInChI=1S/C3H4O2/c4-1-3-2-5-3/h1,3H,2H2
InChIKeyIWYRWIUNAVNFPE-UHFFFAOYSA-N
MW72.06 g/mol
LogP-0.42
Rot. Bonds1

About oxirane-2-carbaldehyde

oxirane-2-carbaldehyde (PubChem CID 13002) has the molecular formula C3H4O2 and a molecular weight of 72.06 g/mol. Its IUPAC name is oxirane-2-carbaldehyde.

Molecular Properties

Compound Nameoxirane-2-carbaldehyde
PubChem CID13002
Molecular FormulaC3H4O2
Molecular Weight72.06 g/mol
Exact Mass72.02
IUPAC Nameoxirane-2-carbaldehyde
SMILESO=CC1CO1
InChIInChI=1S/C3H4O2/c4-1-3-2-5-3/h1,3H,2H2
InChIKeyIWYRWIUNAVNFPE-UHFFFAOYSA-N
XLogP-0.42
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50072.06
LogP ≤ 5-0.42
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'}

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Frequently Asked Questions

What is the IUPAC name of oxirane-2-carbaldehyde?
The IUPAC name of oxirane-2-carbaldehyde (CID 13002) is oxirane-2-carbaldehyde.
What is the SMILES notation for oxirane-2-carbaldehyde?
The canonical SMILES for oxirane-2-carbaldehyde is O=CC1CO1.
What is the InChIKey of oxirane-2-carbaldehyde?
The InChIKey is IWYRWIUNAVNFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O2/c4-1-3-2-5-3/h1,3H,2H2.
What are the key properties of oxirane-2-carbaldehyde?
oxirane-2-carbaldehyde has a molecular weight of 72.06 g/mol, XLogP of -0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxirane-2-carbaldehyde is sourced from PubChem (CID 13002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).