2H-azete-1-carbaldehyde

C4H5NO — CID 19607751

IUPAC2H-azete-1-carbaldehyde
SMILESO=CN1C=CC1
InChIInChI=1S/C4H5NO/c6-4-5-2-1-3-5/h1-2,4H,3H2
InChIKeyBUMAWYXTQSEJJW-UHFFFAOYSA-N
MW83.09 g/mol
LogP-0.03
Rot. Bonds1

About 2H-azete-1-carbaldehyde

2H-azete-1-carbaldehyde (PubChem CID 19607751) has the molecular formula C4H5NO and a molecular weight of 83.09 g/mol. Its IUPAC name is 2H-azete-1-carbaldehyde.

Molecular Properties

Compound Name2H-azete-1-carbaldehyde
PubChem CID19607751
Molecular FormulaC4H5NO
Molecular Weight83.09 g/mol
Exact Mass83.04
IUPAC Name2H-azete-1-carbaldehyde
SMILESO=CN1C=CC1
InChIInChI=1S/C4H5NO/c6-4-5-2-1-3-5/h1-2,4H,3H2
InChIKeyBUMAWYXTQSEJJW-UHFFFAOYSA-N
XLogP-0.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50083.09
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2H-azete-1-carbaldehyde?
The IUPAC name of 2H-azete-1-carbaldehyde (CID 19607751) is 2H-azete-1-carbaldehyde.
What is the SMILES notation for 2H-azete-1-carbaldehyde?
The canonical SMILES for 2H-azete-1-carbaldehyde is O=CN1C=CC1.
What is the InChIKey of 2H-azete-1-carbaldehyde?
The InChIKey is BUMAWYXTQSEJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO/c6-4-5-2-1-3-5/h1-2,4H,3H2.
What are the key properties of 2H-azete-1-carbaldehyde?
2H-azete-1-carbaldehyde has a molecular weight of 83.09 g/mol, XLogP of -0.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-azete-1-carbaldehyde is sourced from PubChem (CID 19607751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).