2-methylidene-3-methylperoxybutanenitrile

C6H9NO2 — CID 89036720

IUPAC2-methylidene-3-methylperoxybutanenitrile
SMILESC=C(C#N)C(C)OOC
InChIInChI=1S/C6H9NO2/c1-5(4-7)6(2)9-8-3/h6H,1H2,2-3H3
InChIKeyUIWHJEUJFQJIOB-UHFFFAOYSA-N
MW127.14 g/mol
LogP1.03
Rot. Bonds3

About 2-methylidene-3-methylperoxybutanenitrile

2-methylidene-3-methylperoxybutanenitrile (PubChem CID 89036720) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 2-methylidene-3-methylperoxybutanenitrile.

Molecular Properties

Compound Name2-methylidene-3-methylperoxybutanenitrile
PubChem CID89036720
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name2-methylidene-3-methylperoxybutanenitrile
SMILESC=C(C#N)C(C)OOC
InChIInChI=1S/C6H9NO2/c1-5(4-7)6(2)9-8-3/h6H,1H2,2-3H3
InChIKeyUIWHJEUJFQJIOB-UHFFFAOYSA-N
XLogP1.03
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methylidene-3-methylperoxybutanenitrile 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 2-methylidene-3-methylperoxybutanenitrile?
The IUPAC name of 2-methylidene-3-methylperoxybutanenitrile (CID 89036720) is 2-methylidene-3-methylperoxybutanenitrile.
What is the SMILES notation for 2-methylidene-3-methylperoxybutanenitrile?
The canonical SMILES for 2-methylidene-3-methylperoxybutanenitrile is C=C(C#N)C(C)OOC.
What is the InChIKey of 2-methylidene-3-methylperoxybutanenitrile?
The InChIKey is UIWHJEUJFQJIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-5(4-7)6(2)9-8-3/h6H,1H2,2-3H3.
What are the key properties of 2-methylidene-3-methylperoxybutanenitrile?
2-methylidene-3-methylperoxybutanenitrile has a molecular weight of 127.14 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3-methylperoxybutanenitrile is sourced from PubChem (CID 89036720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).