1-(ethylperoxymethyl)-2-methylcyclopropane-1-carbonitrile

C8H13NO2 — CID 89098760

IUPAC1-(ethylperoxymethyl)-2-methylcyclopropane-1-carbonitrile
SMILESCCOOCC1(C#N)CC1C
InChIInChI=1S/C8H13NO2/c1-3-10-11-6-8(5-9)4-7(8)2/h7H,3-4,6H2,1-2H3
InChIKeyWBFRDNWLGHYQLO-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.50
Rot. Bonds4

About 1-(ethylperoxymethyl)-2-methylcyclopropane-1-carbonitrile

1-(ethylperoxymethyl)-2-methylcyclopropane-1-carbonitrile (PubChem CID 89098760) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 1-(ethylperoxymethyl)-2-methylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(ethylperoxymethyl)-2-methylcyclopropane-1-carbonitrile
PubChem CID89098760
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name1-(ethylperoxymethyl)-2-methylcyclopropane-1-carbonitrile
SMILESCCOOCC1(C#N)CC1C
InChIInChI=1S/C8H13NO2/c1-3-10-11-6-8(5-9)4-7(8)2/h7H,3-4,6H2,1-2H3
InChIKeyWBFRDNWLGHYQLO-UHFFFAOYSA-N
XLogP1.50
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.50
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'}

Analyze 1-(ethylperoxymethyl)-2-methylcyclopropane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(ethylperoxymethyl)-2-methylcyclopropane-1-carbonitrile?
The IUPAC name of 1-(ethylperoxymethyl)-2-methylcyclopropane-1-carbonitrile (CID 89098760) is 1-(ethylperoxymethyl)-2-methylcyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(ethylperoxymethyl)-2-methylcyclopropane-1-carbonitrile?
The canonical SMILES for 1-(ethylperoxymethyl)-2-methylcyclopropane-1-carbonitrile is CCOOCC1(C#N)CC1C.
What is the InChIKey of 1-(ethylperoxymethyl)-2-methylcyclopropane-1-carbonitrile?
The InChIKey is WBFRDNWLGHYQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-3-10-11-6-8(5-9)4-7(8)2/h7H,3-4,6H2,1-2H3.
What are the key properties of 1-(ethylperoxymethyl)-2-methylcyclopropane-1-carbonitrile?
1-(ethylperoxymethyl)-2-methylcyclopropane-1-carbonitrile has a molecular weight of 155.20 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylperoxymethyl)-2-methylcyclopropane-1-carbonitrile is sourced from PubChem (CID 89098760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).