(E)-but-2-enenitrile;2-methylpropanenitrile

C8H12N2 — CID 139837726

IUPAC(E)-but-2-enenitrile;2-methylpropanenitrile
SMILESC/C=C/C#N.CC(C)C#N
InChIInChI=1S/C4H7N.C4H5N/c1-4(2)3-5;1-2-3-4-5/h4H,1-2H3;2-3H,1H3/b;3-2+
InChIKeyNVSRNDHDATXTIW-ZPYUXNTASA-N
MW136.20 g/mol
LogP2.25
Rot. Bonds

About (E)-but-2-enenitrile;2-methylpropanenitrile

(E)-but-2-enenitrile;2-methylpropanenitrile (PubChem CID 139837726) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is (E)-but-2-enenitrile;2-methylpropanenitrile.

Molecular Properties

Compound Name(E)-but-2-enenitrile;2-methylpropanenitrile
PubChem CID139837726
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name(E)-but-2-enenitrile;2-methylpropanenitrile
SMILESC/C=C/C#N.CC(C)C#N
InChIInChI=1S/C4H7N.C4H5N/c1-4(2)3-5;1-2-3-4-5/h4H,1-2H3;2-3H,1H3/b;3-2+
InChIKeyNVSRNDHDATXTIW-ZPYUXNTASA-N
XLogP2.25
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 52.25
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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Related Compounds

Acrylonitrile methacrylonitrile
CID 18690484
2-[(2E,4E)-hexa-2,4-dienylidene]propanedinitrile
CID 14869778
(E)-but-2-enenitrile;2-methylprop-2-enenitrile
CID 19418407
2-methylbut-3-enenitrile;(E)-pent-2-enenitrile
CID 20495165
CID 20548670
CID 20548670
2-methylprop-2-enenitrile;(2E)-penta-2,4-dienenitrile
CID 23458178
(Z)-but-2-enenitrile;(E)-but-2-enenitrile
CID 44630188
CID 54424063
CID 54424063
But-2-enenitrile;2-methylprop-2-enenitrile
CID 73607380
2-Methylbut-3-enenitrile;pent-2-enenitrile
CID 73680093
CID 73683151
CID 73683151
2-Methylprop-2-enenitrile;penta-2,4-dienenitrile
CID 74054168

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enenitrile;2-methylpropanenitrile?
The IUPAC name of (E)-but-2-enenitrile;2-methylpropanenitrile (CID 139837726) is (E)-but-2-enenitrile;2-methylpropanenitrile.
What is the SMILES notation for (E)-but-2-enenitrile;2-methylpropanenitrile?
The canonical SMILES for (E)-but-2-enenitrile;2-methylpropanenitrile is C/C=C/C#N.CC(C)C#N.
What is the InChIKey of (E)-but-2-enenitrile;2-methylpropanenitrile?
The InChIKey is NVSRNDHDATXTIW-ZPYUXNTASA-N. The full InChI is InChI=1S/C4H7N.C4H5N/c1-4(2)3-5;1-2-3-4-5/h4H,1-2H3;2-3H,1H3/b;3-2+.
What are the key properties of (E)-but-2-enenitrile;2-methylpropanenitrile?
(E)-but-2-enenitrile;2-methylpropanenitrile has a molecular weight of 136.20 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enenitrile;2-methylpropanenitrile is sourced from PubChem (CID 139837726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).