[(Z)-2-cyano-3-methylperoxyprop-1-enyl] acetate

C7H9NO4 — CID 59895709

IUPAC[(Z)-2-cyano-3-methylperoxyprop-1-enyl] acetate
SMILESCOOC/C(C#N)=C\OC(C)=O
InChIInChI=1S/C7H9NO4/c1-6(9)11-4-7(3-8)5-12-10-2/h4H,5H2,1-2H3/b7-4-
InChIKeyQHQGVWSUHBNLAH-DAXSKMNVSA-N
MW171.15 g/mol
LogP0.53
Rot. Bonds4

About [(Z)-2-cyano-3-methylperoxyprop-1-enyl] acetate

[(Z)-2-cyano-3-methylperoxyprop-1-enyl] acetate (PubChem CID 59895709) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is [(Z)-2-cyano-3-methylperoxyprop-1-enyl] acetate.

Molecular Properties

Compound Name[(Z)-2-cyano-3-methylperoxyprop-1-enyl] acetate
PubChem CID59895709
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name[(Z)-2-cyano-3-methylperoxyprop-1-enyl] acetate
SMILESCOOC/C(C#N)=C\OC(C)=O
InChIInChI=1S/C7H9NO4/c1-6(9)11-4-7(3-8)5-12-10-2/h4H,5H2,1-2H3/b7-4-
InChIKeyQHQGVWSUHBNLAH-DAXSKMNVSA-N
XLogP0.53
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-cyano-3-methylperoxyprop-1-enyl] acetate?
The IUPAC name of [(Z)-2-cyano-3-methylperoxyprop-1-enyl] acetate (CID 59895709) is [(Z)-2-cyano-3-methylperoxyprop-1-enyl] acetate.
What is the SMILES notation for [(Z)-2-cyano-3-methylperoxyprop-1-enyl] acetate?
The canonical SMILES for [(Z)-2-cyano-3-methylperoxyprop-1-enyl] acetate is COOC/C(C#N)=C\OC(C)=O.
What is the InChIKey of [(Z)-2-cyano-3-methylperoxyprop-1-enyl] acetate?
The InChIKey is QHQGVWSUHBNLAH-DAXSKMNVSA-N. The full InChI is InChI=1S/C7H9NO4/c1-6(9)11-4-7(3-8)5-12-10-2/h4H,5H2,1-2H3/b7-4-.
What are the key properties of [(Z)-2-cyano-3-methylperoxyprop-1-enyl] acetate?
[(Z)-2-cyano-3-methylperoxyprop-1-enyl] acetate has a molecular weight of 171.15 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-cyano-3-methylperoxyprop-1-enyl] acetate is sourced from PubChem (CID 59895709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).