(2S)-2H-azirine-2-carbaldehyde

C3H3NO — CID 102345223

IUPAC(2S)-2H-azirine-2-carbaldehyde
SMILESO=C[C@@H]1C=N1
InChIInChI=1S/C3H3NO/c5-2-3-1-4-3/h1-3H/t3-/m0/s1
InChIKeyQLWOSVRPNVSMEM-VKHMYHEASA-N
MW69.06 g/mol
LogP-0.36
Rot. Bonds1

About (2S)-2H-azirine-2-carbaldehyde

(2S)-2H-azirine-2-carbaldehyde (PubChem CID 102345223) has the molecular formula C3H3NO and a molecular weight of 69.06 g/mol. Its IUPAC name is (2S)-2H-azirine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-2H-azirine-2-carbaldehyde
PubChem CID102345223
Molecular FormulaC3H3NO
Molecular Weight69.06 g/mol
Exact Mass69.02
IUPAC Name(2S)-2H-azirine-2-carbaldehyde
SMILESO=C[C@@H]1C=N1
InChIInChI=1S/C3H3NO/c5-2-3-1-4-3/h1-3H/t3-/m0/s1
InChIKeyQLWOSVRPNVSMEM-VKHMYHEASA-N
XLogP-0.36
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50069.06
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2H-azirine-2-carbaldehyde?
The IUPAC name of (2S)-2H-azirine-2-carbaldehyde (CID 102345223) is (2S)-2H-azirine-2-carbaldehyde.
What is the SMILES notation for (2S)-2H-azirine-2-carbaldehyde?
The canonical SMILES for (2S)-2H-azirine-2-carbaldehyde is O=C[C@@H]1C=N1.
What is the InChIKey of (2S)-2H-azirine-2-carbaldehyde?
The InChIKey is QLWOSVRPNVSMEM-VKHMYHEASA-N. The full InChI is InChI=1S/C3H3NO/c5-2-3-1-4-3/h1-3H/t3-/m0/s1.
What are the key properties of (2S)-2H-azirine-2-carbaldehyde?
(2S)-2H-azirine-2-carbaldehyde has a molecular weight of 69.06 g/mol, XLogP of -0.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2H-azirine-2-carbaldehyde is sourced from PubChem (CID 102345223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).