2-ethyl-4-(hydroxyamino)-3,4-dioxobutanoic acid

C6H9NO5 — CID 54412439

IUPAC2-ethyl-4-(hydroxyamino)-3,4-dioxobutanoic acid
SMILESCCC(C(=O)O)C(=O)C(=O)NO
InChIInChI=1S/C6H9NO5/c1-2-3(6(10)11)4(8)5(9)7-12/h3,12H,2H2,1H3,(H,7,9)(H,10,11)
InChIKeyVVBKMTCVYQIEFI-UHFFFAOYSA-N
MW175.14 g/mol
LogP-0.83
Rot. Bonds4

About 2-ethyl-4-(hydroxyamino)-3,4-dioxobutanoic acid

2-ethyl-4-(hydroxyamino)-3,4-dioxobutanoic acid (PubChem CID 54412439) has the molecular formula C6H9NO5 and a molecular weight of 175.14 g/mol. Its IUPAC name is 2-ethyl-4-(hydroxyamino)-3,4-dioxobutanoic acid.

Molecular Properties

Compound Name2-ethyl-4-(hydroxyamino)-3,4-dioxobutanoic acid
PubChem CID54412439
Molecular FormulaC6H9NO5
Molecular Weight175.14 g/mol
Exact Mass175.05
IUPAC Name2-ethyl-4-(hydroxyamino)-3,4-dioxobutanoic acid
SMILESCCC(C(=O)O)C(=O)C(=O)NO
InChIInChI=1S/C6H9NO5/c1-2-3(6(10)11)4(8)5(9)7-12/h3,12H,2H2,1H3,(H,7,9)(H,10,11)
InChIKeyVVBKMTCVYQIEFI-UHFFFAOYSA-N
XLogP-0.83
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium;sodium;2-ethylpropanedioic acid;hydride
CID 174967911
ethanol;2-ethyl-3-oxobutanoic acid
CID 87682389
2-ethylpropanedioic acid;propane-1,2,3-triol
CID 174817695
dimethylphosphane;2-ethyl-3-oxobutanoic acid
CID 174298040
(2S)-2-ethyl-3-oxohexanoic acid
CID 92975200
2-ethyl-3-oxobutanoic acid;tris(propan-2-ol);zirconium
CID 87420924
2-ethylpropanedioic acid;tetrapropylazanium
CID 87067032
chromium;2-ethyl-3-oxohexanoic acid
CID 172761906
2-ethoxycarbonylbutanoic acid;1,4-xylene
CID 175242664
2,3-diaminopentanoic acid
CID 22719142
ethane;2-ethylbutanoic acid
CID 142229949
CID 87086045
CID 87086045

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(hydroxyamino)-3,4-dioxobutanoic acid?
The IUPAC name of 2-ethyl-4-(hydroxyamino)-3,4-dioxobutanoic acid (CID 54412439) is 2-ethyl-4-(hydroxyamino)-3,4-dioxobutanoic acid.
What is the SMILES notation for 2-ethyl-4-(hydroxyamino)-3,4-dioxobutanoic acid?
The canonical SMILES for 2-ethyl-4-(hydroxyamino)-3,4-dioxobutanoic acid is CCC(C(=O)O)C(=O)C(=O)NO.
What is the InChIKey of 2-ethyl-4-(hydroxyamino)-3,4-dioxobutanoic acid?
The InChIKey is VVBKMTCVYQIEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO5/c1-2-3(6(10)11)4(8)5(9)7-12/h3,12H,2H2,1H3,(H,7,9)(H,10,11).
What are the key properties of 2-ethyl-4-(hydroxyamino)-3,4-dioxobutanoic acid?
2-ethyl-4-(hydroxyamino)-3,4-dioxobutanoic acid has a molecular weight of 175.14 g/mol, XLogP of -0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(hydroxyamino)-3,4-dioxobutanoic acid is sourced from PubChem (CID 54412439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).