4-(acetylhydrazinylidene)-3-oxobutanoic acid

C6H8N2O4 — CID 141163913

IUPAC4-(acetylhydrazinylidene)-3-oxobutanoic acid
SMILESCC(=O)NN=CC(=O)CC(=O)O
InChIInChI=1S/C6H8N2O4/c1-4(9)8-7-3-5(10)2-6(11)12/h3H,2H2,1H3,(H,8,9)(H,11,12)
InChIKeyOQVZMCQANFXTLQ-UHFFFAOYSA-N
MW172.14 g/mol
LogP-0.85
Rot. Bonds4

About 4-(acetylhydrazinylidene)-3-oxobutanoic acid

4-(acetylhydrazinylidene)-3-oxobutanoic acid (PubChem CID 141163913) has the molecular formula C6H8N2O4 and a molecular weight of 172.14 g/mol. Its IUPAC name is 4-(acetylhydrazinylidene)-3-oxobutanoic acid.

Molecular Properties

Compound Name4-(acetylhydrazinylidene)-3-oxobutanoic acid
PubChem CID141163913
Molecular FormulaC6H8N2O4
Molecular Weight172.14 g/mol
Exact Mass172.05
IUPAC Name4-(acetylhydrazinylidene)-3-oxobutanoic acid
SMILESCC(=O)NN=CC(=O)CC(=O)O
InChIInChI=1S/C6H8N2O4/c1-4(9)8-7-3-5(10)2-6(11)12/h3H,2H2,1H3,(H,8,9)(H,11,12)
InChIKeyOQVZMCQANFXTLQ-UHFFFAOYSA-N
XLogP-0.85
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-2-oxopropylideneamino]acetamide
CID 59676388
4-methylimino-3-oxobutanoic acid
CID 141059268
acetohydrazide;methane;2-oxopropanal;N-[(E)-2-oxopropylideneamino]acetamide
CID 172984456
[(E)-2-oxobutylideneamino]urea
CID 55288593
5-methyl-3-oxohex-4-enoic acid
CID 55300191
N-[(Z)-butylideneamino]acetamide
CID 6015140
N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 6048763
N-[(E)-[(E)-4-oxo-2-(trifluoromethyl)pent-2-enylidene]amino]acetamide
CID 22892837
3-oxobutanoic acid
CID 96
methanol;propanedioic acid
CID 87156965
N-(3-azidopropylideneamino)acetamide
CID 59751932
N,N'-bis[(E)-[(Z)-2-methylbut-2-enylidene]amino]oxamide
CID 98573396

Frequently Asked Questions

What is the IUPAC name of 4-(acetylhydrazinylidene)-3-oxobutanoic acid?
The IUPAC name of 4-(acetylhydrazinylidene)-3-oxobutanoic acid (CID 141163913) is 4-(acetylhydrazinylidene)-3-oxobutanoic acid.
What is the SMILES notation for 4-(acetylhydrazinylidene)-3-oxobutanoic acid?
The canonical SMILES for 4-(acetylhydrazinylidene)-3-oxobutanoic acid is CC(=O)NN=CC(=O)CC(=O)O.
What is the InChIKey of 4-(acetylhydrazinylidene)-3-oxobutanoic acid?
The InChIKey is OQVZMCQANFXTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O4/c1-4(9)8-7-3-5(10)2-6(11)12/h3H,2H2,1H3,(H,8,9)(H,11,12).
What are the key properties of 4-(acetylhydrazinylidene)-3-oxobutanoic acid?
4-(acetylhydrazinylidene)-3-oxobutanoic acid has a molecular weight of 172.14 g/mol, XLogP of -0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(acetylhydrazinylidene)-3-oxobutanoic acid is sourced from PubChem (CID 141163913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).