3-methylbut-2-enenitrile

C10H14N2 — CID 178069797

IUPAC3-methylbut-2-enenitrile
SMILESCC(C)=CC#N.CC(C)=CC#N
InChIInChI=1S/2C5H7N/c2*1-5(2)3-4-6/h2*3H,1-2H3
InChIKeyLYUVOXAQQPKYPB-UHFFFAOYSA-N
MW162.24 g/mol
LogP2.95
Rot. Bonds

About 3-methylbut-2-enenitrile

3-methylbut-2-enenitrile (PubChem CID 178069797) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is 3-methylbut-2-enenitrile.

Molecular Properties

Compound Name3-methylbut-2-enenitrile
PubChem CID178069797
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name3-methylbut-2-enenitrile
SMILESCC(C)=CC#N.CC(C)=CC#N
InChIInChI=1S/2C5H7N/c2*1-5(2)3-4-6/h2*3H,1-2H3
InChIKeyLYUVOXAQQPKYPB-UHFFFAOYSA-N
XLogP2.95
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enenitrile?
The IUPAC name of 3-methylbut-2-enenitrile (CID 178069797) is 3-methylbut-2-enenitrile.
What is the SMILES notation for 3-methylbut-2-enenitrile?
The canonical SMILES for 3-methylbut-2-enenitrile is CC(C)=CC#N.CC(C)=CC#N.
What is the InChIKey of 3-methylbut-2-enenitrile?
The InChIKey is LYUVOXAQQPKYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H7N/c2*1-5(2)3-4-6/h2*3H,1-2H3.
What are the key properties of 3-methylbut-2-enenitrile?
3-methylbut-2-enenitrile has a molecular weight of 162.24 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enenitrile is sourced from PubChem (CID 178069797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).