2-formyl-3-oxobutanamide

C5H7NO3 — CID 45085336

IUPAC2-formyl-3-oxobutanamide
SMILESCC(=O)C(C=O)C(N)=O
InChIInChI=1S/C5H7NO3/c1-3(8)4(2-7)5(6)9/h2,4H,1H3,(H2,6,9)
InChIKeyGKXDCRDXPLHDFG-UHFFFAOYSA-N
MW129.11 g/mol
LogP-1.12
Rot. Bonds3

About 2-formyl-3-oxobutanamide

2-formyl-3-oxobutanamide (PubChem CID 45085336) has the molecular formula C5H7NO3 and a molecular weight of 129.11 g/mol. Its IUPAC name is 2-formyl-3-oxobutanamide.

Molecular Properties

Compound Name2-formyl-3-oxobutanamide
PubChem CID45085336
Molecular FormulaC5H7NO3
Molecular Weight129.11 g/mol
Exact Mass129.04
IUPAC Name2-formyl-3-oxobutanamide
SMILESCC(=O)C(C=O)C(N)=O
InChIInChI=1S/C5H7NO3/c1-3(8)4(2-7)5(6)9/h2,4H,1H3,(H2,6,9)
InChIKeyGKXDCRDXPLHDFG-UHFFFAOYSA-N
XLogP-1.12
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.11
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-acetyl-3-oxobutanal;rhodium
CID 175459599
2-(hydroxyiminomethyl)-3-oxobutanamide
CID 88515780
2-acetyl-3-oxohexanal
CID 56620849
acetamide;formic acid
CID 19762194
(2S)-2-amino-3-oxopropanamide
CID 57026177
acetic acid;2,2,2-trifluoroacetamide
CID 172805732
2-acetyl-4-oxopentanal
CID 87449777
3-oxo-2-sulfanylbutanal
CID 18759412
(2R)-2-chloro-3-oxobutanamide
CID 98075888
2-formylpropanedioic acid
CID 22999737
2-methylpropanamide;bis(propan-2-one)
CID 174404145
acetic acid;formic acid;methanamine
CID 174229487

Frequently Asked Questions

What is the IUPAC name of 2-formyl-3-oxobutanamide?
The IUPAC name of 2-formyl-3-oxobutanamide (CID 45085336) is 2-formyl-3-oxobutanamide.
What is the SMILES notation for 2-formyl-3-oxobutanamide?
The canonical SMILES for 2-formyl-3-oxobutanamide is CC(=O)C(C=O)C(N)=O.
What is the InChIKey of 2-formyl-3-oxobutanamide?
The InChIKey is GKXDCRDXPLHDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3/c1-3(8)4(2-7)5(6)9/h2,4H,1H3,(H2,6,9).
What are the key properties of 2-formyl-3-oxobutanamide?
2-formyl-3-oxobutanamide has a molecular weight of 129.11 g/mol, XLogP of -1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-3-oxobutanamide is sourced from PubChem (CID 45085336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).