2-methylimino-3-oxobutanoic acid

C5H7NO3 — CID 58637224

IUPAC2-methylimino-3-oxobutanoic acid
SMILESC/N=C(\C(C)=O)C(=O)O
InChIInChI=1S/C5H7NO3/c1-3(7)4(6-2)5(8)9/h1-2H3,(H,8,9)/b6-4+
InChIKeyYIOROEZXXBFTLA-GQCTYLIASA-N
MW129.11 g/mol
LogP-0.27
Rot. Bonds2

About 2-methylimino-3-oxobutanoic acid

2-methylimino-3-oxobutanoic acid (PubChem CID 58637224) has the molecular formula C5H7NO3 and a molecular weight of 129.11 g/mol. Its IUPAC name is 2-methylimino-3-oxobutanoic acid.

Molecular Properties

Compound Name2-methylimino-3-oxobutanoic acid
PubChem CID58637224
Molecular FormulaC5H7NO3
Molecular Weight129.11 g/mol
Exact Mass129.04
IUPAC Name2-methylimino-3-oxobutanoic acid
SMILESC/N=C(\C(C)=O)C(=O)O
InChIInChI=1S/C5H7NO3/c1-3(7)4(6-2)5(8)9/h1-2H3,(H,8,9)/b6-4+
InChIKeyYIOROEZXXBFTLA-GQCTYLIASA-N
XLogP-0.27
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

manganese(2+);2-oxopropanoic acid
CID 162367990
2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoic acid
CID 56624878
CID 131870939
CID 131870939
strontium 2-oxopropanoic acid
CID 10154276
iridium;2-oxopropanoic acid
CID 174870791
sodium;2-oxopropanoic acid;chloride
CID 173324944
2-oxopropanoic acid;titanium;zirconium
CID 174908427
butane-2,3-dione;carbonic acid
CID 174891727
(2E)-2-(1-methylcyclohexyl)oxyimino-3-oxobutanoic acid
CID 21248833
(2E)-2-(1-methylcycloheptyl)oxyimino-3-oxobutanoic acid
CID 21248927
Silane-acetone
CID 18680436
2-(1-adamantyloxyimino)-3-oxobutanoic acid
CID 56607949

Frequently Asked Questions

What is the IUPAC name of 2-methylimino-3-oxobutanoic acid?
The IUPAC name of 2-methylimino-3-oxobutanoic acid (CID 58637224) is 2-methylimino-3-oxobutanoic acid.
What is the SMILES notation for 2-methylimino-3-oxobutanoic acid?
The canonical SMILES for 2-methylimino-3-oxobutanoic acid is C/N=C(\C(C)=O)C(=O)O.
What is the InChIKey of 2-methylimino-3-oxobutanoic acid?
The InChIKey is YIOROEZXXBFTLA-GQCTYLIASA-N. The full InChI is InChI=1S/C5H7NO3/c1-3(7)4(6-2)5(8)9/h1-2H3,(H,8,9)/b6-4+.
What are the key properties of 2-methylimino-3-oxobutanoic acid?
2-methylimino-3-oxobutanoic acid has a molecular weight of 129.11 g/mol, XLogP of -0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylimino-3-oxobutanoic acid is sourced from PubChem (CID 58637224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).