bis(2-methylpropanenitrile);prop-2-enenitrile

C11H17N3 — CID 159422773

IUPACbis(2-methylpropanenitrile);prop-2-enenitrile
SMILESC=CC#N.CC(C)C#N.CC(C)C#N
InChIInChI=1S/2C4H7N.C3H3N/c2*1-4(2)3-5;1-2-3-4/h2*4H,1-2H3;2H,1H2
InChIKeyLPYVNCWWRBNBHX-UHFFFAOYSA-N
MW191.28 g/mol
LogP3.03
Rot. Bonds

About bis(2-methylpropanenitrile);prop-2-enenitrile

bis(2-methylpropanenitrile);prop-2-enenitrile (PubChem CID 159422773) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is bis(2-methylpropanenitrile);prop-2-enenitrile.

Molecular Properties

Compound Namebis(2-methylpropanenitrile);prop-2-enenitrile
PubChem CID159422773
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Namebis(2-methylpropanenitrile);prop-2-enenitrile
SMILESC=CC#N.CC(C)C#N.CC(C)C#N
InChIInChI=1S/2C4H7N.C3H3N/c2*1-4(2)3-5;1-2-3-4/h2*4H,1-2H3;2H,1H2
InChIKeyLPYVNCWWRBNBHX-UHFFFAOYSA-N
XLogP3.03
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enenitrile;2-methylpropanenitrile
CID 139837726
Butanenitrile;methane;prop-2-enenitrile
CID 159651973
2-Methylpropanenitrile;prop-2-enenitrile
CID 160326316
Acetonitrile;propanenitrile;prop-2-enenitrile
CID 160604999
2-Methylbutanenitrile;prop-2-enenitrile
CID 161462983
Butanenitrile;methane;prop-2-enenitrile
CID 162008812
Azane;bis(2-methylpropanenitrile);prop-1-ene
CID 173455148
2-Methylprop-2-enenitrile;oxalonitrile;prop-1-ene
CID 174358301

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropanenitrile);prop-2-enenitrile?
The IUPAC name of bis(2-methylpropanenitrile);prop-2-enenitrile (CID 159422773) is bis(2-methylpropanenitrile);prop-2-enenitrile.
What is the SMILES notation for bis(2-methylpropanenitrile);prop-2-enenitrile?
The canonical SMILES for bis(2-methylpropanenitrile);prop-2-enenitrile is C=CC#N.CC(C)C#N.CC(C)C#N.
What is the InChIKey of bis(2-methylpropanenitrile);prop-2-enenitrile?
The InChIKey is LPYVNCWWRBNBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H7N.C3H3N/c2*1-4(2)3-5;1-2-3-4/h2*4H,1-2H3;2H,1H2.
What are the key properties of bis(2-methylpropanenitrile);prop-2-enenitrile?
bis(2-methylpropanenitrile);prop-2-enenitrile has a molecular weight of 191.28 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropanenitrile);prop-2-enenitrile is sourced from PubChem (CID 159422773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).