2-methylpent-2-enedinitrile;2-(prop-2-enoxymethyl)oxirane

C12H16N2O2 — CID 175322802

IUPAC2-methylpent-2-enedinitrile;2-(prop-2-enoxymethyl)oxirane
SMILESC=CCOCC1CO1.CC(C#N)=CCC#N
InChIInChI=1S/C6H6N2.C6H10O2/c1-6(5-8)3-2-4-7;1-2-3-7-4-6-5-8-6/h3H,2H2,1H3;2,6H,1,3-5H2
InChIKeyDXPZRWKXXKRBDK-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.96
Rot. Bonds5

About 2-methylpent-2-enedinitrile;2-(prop-2-enoxymethyl)oxirane

2-methylpent-2-enedinitrile;2-(prop-2-enoxymethyl)oxirane (PubChem CID 175322802) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-methylpent-2-enedinitrile;2-(prop-2-enoxymethyl)oxirane.

Molecular Properties

Compound Name2-methylpent-2-enedinitrile;2-(prop-2-enoxymethyl)oxirane
PubChem CID175322802
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-methylpent-2-enedinitrile;2-(prop-2-enoxymethyl)oxirane
SMILESC=CCOCC1CO1.CC(C#N)=CCC#N
InChIInChI=1S/C6H6N2.C6H10O2/c1-6(5-8)3-2-4-7;1-2-3-7-4-6-5-8-6/h3H,2H2,1H3;2,6H,1,3-5H2
InChIKeyDXPZRWKXXKRBDK-UHFFFAOYSA-N
XLogP1.96
TPSA69.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-methylpent-2-enedinitrile;2-(prop-2-enoxymethyl)oxirane 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-methylpent-2-enedinitrile;2-(prop-2-enoxymethyl)oxirane?
The IUPAC name of 2-methylpent-2-enedinitrile;2-(prop-2-enoxymethyl)oxirane (CID 175322802) is 2-methylpent-2-enedinitrile;2-(prop-2-enoxymethyl)oxirane.
What is the SMILES notation for 2-methylpent-2-enedinitrile;2-(prop-2-enoxymethyl)oxirane?
The canonical SMILES for 2-methylpent-2-enedinitrile;2-(prop-2-enoxymethyl)oxirane is C=CCOCC1CO1.CC(C#N)=CCC#N.
What is the InChIKey of 2-methylpent-2-enedinitrile;2-(prop-2-enoxymethyl)oxirane?
The InChIKey is DXPZRWKXXKRBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2.C6H10O2/c1-6(5-8)3-2-4-7;1-2-3-7-4-6-5-8-6/h3H,2H2,1H3;2,6H,1,3-5H2.
What are the key properties of 2-methylpent-2-enedinitrile;2-(prop-2-enoxymethyl)oxirane?
2-methylpent-2-enedinitrile;2-(prop-2-enoxymethyl)oxirane has a molecular weight of 220.27 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpent-2-enedinitrile;2-(prop-2-enoxymethyl)oxirane is sourced from PubChem (CID 175322802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).