4-methylimino-3-oxobutanoic acid

C5H7NO3 — CID 141059268

IUPAC4-methylimino-3-oxobutanoic acid
SMILESC/N=C/C(=O)CC(=O)O
InChIInChI=1S/C5H7NO3/c1-6-3-4(7)2-5(8)9/h3H,2H2,1H3,(H,8,9)/b6-3+
InChIKeyODKWBFBLHMYSPK-ZZXKWVIFSA-N
MW129.11 g/mol
LogP-0.27
Rot. Bonds3

About 4-methylimino-3-oxobutanoic acid

4-methylimino-3-oxobutanoic acid (PubChem CID 141059268) has the molecular formula C5H7NO3 and a molecular weight of 129.11 g/mol. Its IUPAC name is 4-methylimino-3-oxobutanoic acid.

Molecular Properties

Compound Name4-methylimino-3-oxobutanoic acid
PubChem CID141059268
Molecular FormulaC5H7NO3
Molecular Weight129.11 g/mol
Exact Mass129.04
IUPAC Name4-methylimino-3-oxobutanoic acid
SMILESC/N=C/C(=O)CC(=O)O
InChIInChI=1S/C5H7NO3/c1-6-3-4(7)2-5(8)9/h3H,2H2,1H3,(H,8,9)/b6-3+
InChIKeyODKWBFBLHMYSPK-ZZXKWVIFSA-N
XLogP-0.27
TPSA66.73 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 ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(acetylhydrazinylidene)-3-oxobutanoic acid
CID 141163913
(E)-5-methylsulfanyl-3-oxopent-4-enoic acid
CID 154603702
5-methyl-3-oxohex-4-enoic acid
CID 55300191
acetic acid;2-methyliminoacetic acid
CID 87702194
methanol;propanedioic acid
CID 87156965
5,5-dibromo-3-oxopent-4-enoic acid
CID 86060502
CID 87073401
CID 87073401
propanedioic acid;tungsten
CID 22081019
propanedioic acid;terbium
CID 87785742
N-acetyl-2-methyliminoacetamide
CID 142043007
3-(ethyliminomethyl)but-3-enoic acid
CID 154029010
3-oxobutanoic acid
CID 96

Frequently Asked Questions

What is the IUPAC name of 4-methylimino-3-oxobutanoic acid?
The IUPAC name of 4-methylimino-3-oxobutanoic acid (CID 141059268) is 4-methylimino-3-oxobutanoic acid.
What is the SMILES notation for 4-methylimino-3-oxobutanoic acid?
The canonical SMILES for 4-methylimino-3-oxobutanoic acid is C/N=C/C(=O)CC(=O)O.
What is the InChIKey of 4-methylimino-3-oxobutanoic acid?
The InChIKey is ODKWBFBLHMYSPK-ZZXKWVIFSA-N. The full InChI is InChI=1S/C5H7NO3/c1-6-3-4(7)2-5(8)9/h3H,2H2,1H3,(H,8,9)/b6-3+.
What are the key properties of 4-methylimino-3-oxobutanoic acid?
4-methylimino-3-oxobutanoic acid has a molecular weight of 129.11 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylimino-3-oxobutanoic acid is sourced from PubChem (CID 141059268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).