4-amino-2-oxobutanal

C4H7NO2 — CID 57178288

IUPAC4-amino-2-oxobutanal
SMILESNCCC(=O)C=O
InChIInChI=1S/C4H7NO2/c5-2-1-4(7)3-6/h3H,1-2,5H2
InChIKeyVTNMMWLMUSUBMO-UHFFFAOYSA-N
MW101.10 g/mol
LogP-0.90
Rot. Bonds3

About 4-amino-2-oxobutanal

4-amino-2-oxobutanal (PubChem CID 57178288) has the molecular formula C4H7NO2 and a molecular weight of 101.10 g/mol. Its IUPAC name is 4-amino-2-oxobutanal.

Molecular Properties

Compound Name4-amino-2-oxobutanal
PubChem CID57178288
Molecular FormulaC4H7NO2
Molecular Weight101.10 g/mol
Exact Mass101.05
IUPAC Name4-amino-2-oxobutanal
SMILESNCCC(=O)C=O
InChIInChI=1S/C4H7NO2/c5-2-1-4(7)3-6/h3H,1-2,5H2
InChIKeyVTNMMWLMUSUBMO-UHFFFAOYSA-N
XLogP-0.90
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.10
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-oxobutanal?
The IUPAC name of 4-amino-2-oxobutanal (CID 57178288) is 4-amino-2-oxobutanal.
What is the SMILES notation for 4-amino-2-oxobutanal?
The canonical SMILES for 4-amino-2-oxobutanal is NCCC(=O)C=O.
What is the InChIKey of 4-amino-2-oxobutanal?
The InChIKey is VTNMMWLMUSUBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2/c5-2-1-4(7)3-6/h3H,1-2,5H2.
What are the key properties of 4-amino-2-oxobutanal?
4-amino-2-oxobutanal has a molecular weight of 101.10 g/mol, XLogP of -0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-oxobutanal is sourced from PubChem (CID 57178288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).