acetyl 2-nitrooxy-3-oxobutanoate

C6H7NO7 — CID 139618510

IUPACacetyl 2-nitrooxy-3-oxobutanoate
SMILESCC(=O)OC(=O)C(O[N+](=O)[O-])C(C)=O
InChIInChI=1S/C6H7NO7/c1-3(8)5(14-7(11)12)6(10)13-4(2)9/h5H,1-2H3
InChIKeyVHJUASJYKWMRCW-UHFFFAOYSA-N
MW205.12 g/mol
LogP-0.76
Rot. Bonds4

About acetyl 2-nitrooxy-3-oxobutanoate

acetyl 2-nitrooxy-3-oxobutanoate (PubChem CID 139618510) has the molecular formula C6H7NO7 and a molecular weight of 205.12 g/mol. Its IUPAC name is acetyl 2-nitrooxy-3-oxobutanoate.

Molecular Properties

Compound Nameacetyl 2-nitrooxy-3-oxobutanoate
PubChem CID139618510
Molecular FormulaC6H7NO7
Molecular Weight205.12 g/mol
Exact Mass205.02
IUPAC Nameacetyl 2-nitrooxy-3-oxobutanoate
SMILESCC(=O)OC(=O)C(O[N+](=O)[O-])C(C)=O
InChIInChI=1S/C6H7NO7/c1-3(8)5(14-7(11)12)6(10)13-4(2)9/h5H,1-2H3
InChIKeyVHJUASJYKWMRCW-UHFFFAOYSA-N
XLogP-0.76
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.12
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetyl 2-nitrooxy-3-oxobutanoate?
The IUPAC name of acetyl 2-nitrooxy-3-oxobutanoate (CID 139618510) is acetyl 2-nitrooxy-3-oxobutanoate.
What is the SMILES notation for acetyl 2-nitrooxy-3-oxobutanoate?
The canonical SMILES for acetyl 2-nitrooxy-3-oxobutanoate is CC(=O)OC(=O)C(O[N+](=O)[O-])C(C)=O.
What is the InChIKey of acetyl 2-nitrooxy-3-oxobutanoate?
The InChIKey is VHJUASJYKWMRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO7/c1-3(8)5(14-7(11)12)6(10)13-4(2)9/h5H,1-2H3.
What are the key properties of acetyl 2-nitrooxy-3-oxobutanoate?
acetyl 2-nitrooxy-3-oxobutanoate has a molecular weight of 205.12 g/mol, XLogP of -0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-nitrooxy-3-oxobutanoate is sourced from PubChem (CID 139618510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).