acetyl cyanomethaneperoxoate

C4H3NO4 — CID 158175091

IUPACacetyl cyanomethaneperoxoate
SMILESCC(=O)OOC(=O)C#N
InChIInChI=1S/C4H3NO4/c1-3(6)8-9-4(7)2-5/h1H3
InChIKeyFXXGNOJCMBSHQI-UHFFFAOYSA-N
MW129.07 g/mol
LogP-0.47
Rot. Bonds

About acetyl cyanomethaneperoxoate

acetyl cyanomethaneperoxoate (PubChem CID 158175091) has the molecular formula C4H3NO4 and a molecular weight of 129.07 g/mol. Its IUPAC name is acetyl cyanomethaneperoxoate.

Molecular Properties

Compound Nameacetyl cyanomethaneperoxoate
PubChem CID158175091
Molecular FormulaC4H3NO4
Molecular Weight129.07 g/mol
Exact Mass129.01
IUPAC Nameacetyl cyanomethaneperoxoate
SMILESCC(=O)OOC(=O)C#N
InChIInChI=1S/C4H3NO4/c1-3(6)8-9-4(7)2-5/h1H3
InChIKeyFXXGNOJCMBSHQI-UHFFFAOYSA-N
XLogP-0.47
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.07
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

acetyl ethaneperoxoate;rhodium
CID 175911498
acetyl ethaneperoxoate;propan-2-one
CID 21225532
acetyl ethaneperoxoate;ethane
CID 91004145
acetyl 2-cyanohex-2-eneperoxoate
CID 174687252
acetonitrile;ethaneperoxoic acid
CID 160709042
acetonitrile;methyl acetate
CID 18363384
acetic acid;carbonocyanidic acid;hydrate
CID 173278847
acetyloxyperoxy ethaneperoxoate
CID 171629895
acetic acid;carbonocyanidic acid
CID 87059640
disodium;acetic acid;hydride;1-hydroxyethyl cyanoformate
CID 173459938
acetyl 2-methylpropaneperoxoate
CID 12601440
carboniodidoyl cyanoformate
CID 175561091

Frequently Asked Questions

What is the IUPAC name of acetyl cyanomethaneperoxoate?
The IUPAC name of acetyl cyanomethaneperoxoate (CID 158175091) is acetyl cyanomethaneperoxoate.
What is the SMILES notation for acetyl cyanomethaneperoxoate?
The canonical SMILES for acetyl cyanomethaneperoxoate is CC(=O)OOC(=O)C#N.
What is the InChIKey of acetyl cyanomethaneperoxoate?
The InChIKey is FXXGNOJCMBSHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO4/c1-3(6)8-9-4(7)2-5/h1H3.
What are the key properties of acetyl cyanomethaneperoxoate?
acetyl cyanomethaneperoxoate has a molecular weight of 129.07 g/mol, XLogP of -0.47, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl cyanomethaneperoxoate is sourced from PubChem (CID 158175091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).