2-methylprop-1-ene;prop-2-enenitrile

C7H11N — CID 18428818

IUPAC2-methylprop-1-ene;prop-2-enenitrile
SMILESC=C(C)C.C=CC#N
InChIInChI=1S/C4H8.C3H3N/c1-4(2)3;1-2-3-4/h1H2,2-3H3;2H,1H2
InChIKeyKNEPFDQZWVKQSQ-UHFFFAOYSA-N
MW109.17 g/mol
LogP2.28
Rot. Bonds

About 2-methylprop-1-ene;prop-2-enenitrile

2-methylprop-1-ene;prop-2-enenitrile (PubChem CID 18428818) has the molecular formula C7H11N and a molecular weight of 109.17 g/mol. Its IUPAC name is 2-methylprop-1-ene;prop-2-enenitrile.

Molecular Properties

Compound Name2-methylprop-1-ene;prop-2-enenitrile
PubChem CID18428818
Molecular FormulaC7H11N
Molecular Weight109.17 g/mol
Exact Mass109.09
IUPAC Name2-methylprop-1-ene;prop-2-enenitrile
SMILESC=C(C)C.C=CC#N
InChIInChI=1S/C4H8.C3H3N/c1-4(2)3;1-2-3-4/h1H2,2-3H3;2H,1H2
InChIKeyKNEPFDQZWVKQSQ-UHFFFAOYSA-N
XLogP2.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.17
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-methylprop-1-ene;prop-2-enenitrile 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-methylprop-1-ene;prop-2-enenitrile?
The IUPAC name of 2-methylprop-1-ene;prop-2-enenitrile (CID 18428818) is 2-methylprop-1-ene;prop-2-enenitrile.
What is the SMILES notation for 2-methylprop-1-ene;prop-2-enenitrile?
The canonical SMILES for 2-methylprop-1-ene;prop-2-enenitrile is C=C(C)C.C=CC#N.
What is the InChIKey of 2-methylprop-1-ene;prop-2-enenitrile?
The InChIKey is KNEPFDQZWVKQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8.C3H3N/c1-4(2)3;1-2-3-4/h1H2,2-3H3;2H,1H2.
What are the key properties of 2-methylprop-1-ene;prop-2-enenitrile?
2-methylprop-1-ene;prop-2-enenitrile has a molecular weight of 109.17 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-1-ene;prop-2-enenitrile is sourced from PubChem (CID 18428818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).