(2-diazoacetyl) 3-oxobutanoate

C6H6N2O4 — CID 174688795

IUPAC(2-diazoacetyl) 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(=O)C=[N+]=[N-]
InChIInChI=1S/C6H6N2O4/c1-4(9)2-5(10)12-6(11)3-8-7/h3H,2H2,1H3
InChIKeyJKWUFQNBMBJSMH-UHFFFAOYSA-N
MW170.12 g/mol
LogP-0.66
Rot. Bonds3

About (2-diazoacetyl) 3-oxobutanoate

(2-diazoacetyl) 3-oxobutanoate (PubChem CID 174688795) has the molecular formula C6H6N2O4 and a molecular weight of 170.12 g/mol. Its IUPAC name is (2-diazoacetyl) 3-oxobutanoate.

Molecular Properties

Compound Name(2-diazoacetyl) 3-oxobutanoate
PubChem CID174688795
Molecular FormulaC6H6N2O4
Molecular Weight170.12 g/mol
Exact Mass170.03
IUPAC Name(2-diazoacetyl) 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(=O)C=[N+]=[N-]
InChIInChI=1S/C6H6N2O4/c1-4(9)2-5(10)12-6(11)3-8-7/h3H,2H2,1H3
InChIKeyJKWUFQNBMBJSMH-UHFFFAOYSA-N
XLogP-0.66
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-oxobutanoyl 3-oxobutanoate
CID 18751461
[(E)-but-2-enoyl] 3-oxobutanoate
CID 87605905
2-methylprop-2-enoyl 3-oxobutanoate
CID 22608979
CID 172760784
CID 172760784
2-trimethylsilylethyl 2-diazoacetate
CID 123321469
[(2E,4E)-6-(2-diazoacetyl)oxyhexa-2,4-dienyl] 2-diazoacetate
CID 101372875
methanol;bis(methyl 3-oxobutanoate);titanium
CID 87237560
barium(2+);hydride;methyl 3-oxobutanoate
CID 173421403
2-(2-diazoacetyl)oxyethyl-trimethylazanium bromide
CID 71436825
pentane-2,4-dione;propan-2-one;ruthenium
CID 175213221
3-oxobutanoyl 2,2-dimethylbutanoate
CID 151291040
acetyl acetate;acetyl 3-oxobutanoate;2-oxopropyl acetate
CID 158232955

Frequently Asked Questions

What is the IUPAC name of (2-diazoacetyl) 3-oxobutanoate?
The IUPAC name of (2-diazoacetyl) 3-oxobutanoate (CID 174688795) is (2-diazoacetyl) 3-oxobutanoate.
What is the SMILES notation for (2-diazoacetyl) 3-oxobutanoate?
The canonical SMILES for (2-diazoacetyl) 3-oxobutanoate is CC(=O)CC(=O)OC(=O)C=[N+]=[N-].
What is the InChIKey of (2-diazoacetyl) 3-oxobutanoate?
The InChIKey is JKWUFQNBMBJSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4/c1-4(9)2-5(10)12-6(11)3-8-7/h3H,2H2,1H3.
What are the key properties of (2-diazoacetyl) 3-oxobutanoate?
(2-diazoacetyl) 3-oxobutanoate has a molecular weight of 170.12 g/mol, XLogP of -0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-diazoacetyl) 3-oxobutanoate is sourced from PubChem (CID 174688795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).