3-methylperoxypropanenitrile

C4H7NO2 — CID 22946466

IUPAC3-methylperoxypropanenitrile
SMILESCOOCCC#N
InChIInChI=1S/C4H7NO2/c1-6-7-4-2-3-5/h2,4H2,1H3
InChIKeyGGHCAZHLKXXZIS-UHFFFAOYSA-N
MW101.11 g/mol
LogP0.48
Rot. Bonds3

About 3-methylperoxypropanenitrile

3-methylperoxypropanenitrile (PubChem CID 22946466) has the molecular formula C4H7NO2 and a molecular weight of 101.11 g/mol. Its IUPAC name is 3-methylperoxypropanenitrile.

Molecular Properties

Compound Name3-methylperoxypropanenitrile
PubChem CID22946466
Molecular FormulaC4H7NO2
Molecular Weight101.11 g/mol
Exact Mass101.05
IUPAC Name3-methylperoxypropanenitrile
SMILESCOOCCC#N
InChIInChI=1S/C4H7NO2/c1-6-7-4-2-3-5/h2,4H2,1H3
InChIKeyGGHCAZHLKXXZIS-UHFFFAOYSA-N
XLogP0.48
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.11
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxypropanenitrile
CID 161061289
ethane;3-methoxypropanenitrile
CID 142187534
3-[2-[2-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanenitrile
CID 13446505
3-[2-[2-[2-(2-cyanoethoxy)ethoxymethoxy]ethoxymethoxy]ethoxy]propanenitrile
CID 151275278
3-[2-cyanoethoxy(2-cyanoethyl)phosphanyl]oxypropanenitrile
CID 11770122
3-[1-(2-cyanoethoxy)ethoxy]propanenitrile;3-methoxypropanenitrile
CID 86745402
2-cyanoethyl dimethyl phosphate
CID 20665266
3-[2-(2-methylpropoxy)ethoxy]propanenitrile
CID 106447606
methanol;3-methoxypropanenitrile;prop-2-enenitrile
CID 163626340
3-[(E)-2-(2-cyanoethoxy)ethenoxy]propanenitrile
CID 170276517
3-phosphanyloxypropanenitrile;rhenium
CID 153394986
3-[chloro(methyl)phosphanyl]oxypropanenitrile
CID 20605747

Frequently Asked Questions

What is the IUPAC name of 3-methylperoxypropanenitrile?
The IUPAC name of 3-methylperoxypropanenitrile (CID 22946466) is 3-methylperoxypropanenitrile.
What is the SMILES notation for 3-methylperoxypropanenitrile?
The canonical SMILES for 3-methylperoxypropanenitrile is COOCCC#N.
What is the InChIKey of 3-methylperoxypropanenitrile?
The InChIKey is GGHCAZHLKXXZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2/c1-6-7-4-2-3-5/h2,4H2,1H3.
What are the key properties of 3-methylperoxypropanenitrile?
3-methylperoxypropanenitrile has a molecular weight of 101.11 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylperoxypropanenitrile is sourced from PubChem (CID 22946466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).