ethane;(E)-2-methylbut-2-enenitrile

C7H13N — CID 143019003

IUPACethane;(E)-2-methylbut-2-enenitrile
SMILESC/C=C(\C)C#N.CC
InChIInChI=1S/C5H7N.C2H6/c1-3-5(2)4-6;1-2/h3H,1-2H3;1-2H3/b5-3+;
InChIKeyGJQCOSGJYAODAF-WGCWOXMQSA-N
MW111.19 g/mol
LogP2.50
Rot. Bonds

About ethane;(E)-2-methylbut-2-enenitrile

ethane;(E)-2-methylbut-2-enenitrile (PubChem CID 143019003) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is ethane;(E)-2-methylbut-2-enenitrile.

Molecular Properties

Compound Nameethane;(E)-2-methylbut-2-enenitrile
PubChem CID143019003
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC Nameethane;(E)-2-methylbut-2-enenitrile
SMILESC/C=C(\C)C#N.CC
InChIInChI=1S/C5H7N.C2H6/c1-3-5(2)4-6;1-2/h3H,1-2H3;1-2H3/b5-3+;
InChIKeyGJQCOSGJYAODAF-WGCWOXMQSA-N
XLogP2.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.19
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;(E)-2-methyl-4-methylidenepent-2-enedinitrile
CID 176714944
potassium (E)-2-cyanoprop-1-en-1-olate
CID 59075416
(2E,4E)-5-hydroxy-2-methylhexa-2,4-dienenitrile
CID 167184746
(E)-2-methyl-4-oxopent-2-enenitrile
CID 143018586
(Z)-2-methylpent-2-enenitrile
CID 5352199
(E)-2,3-dimethylbut-2-enedinitrile;ethane
CID 145022966
ethane;(2E,4Z)-2-methylhepta-2,4,6-trienenitrile
CID 143068886
(2E,4Z)-2-methyl-4-propan-2-ylhexa-2,4-dienenitrile
CID 176677129
(2E,4E)-5-fluoro-2-methylhexa-2,4-dienenitrile
CID 89404265
(2E,4Z)-2,6-dimethylhepta-2,4-dienenitrile;ethane
CID 142548648
(E)-5-hydroxy-2-methylpent-2-enenitrile
CID 14266437
(2Z)-2,6-dimethylhepta-2,5-dienenitrile
CID 134917311

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-2-methylbut-2-enenitrile?
The IUPAC name of ethane;(E)-2-methylbut-2-enenitrile (CID 143019003) is ethane;(E)-2-methylbut-2-enenitrile.
What is the SMILES notation for ethane;(E)-2-methylbut-2-enenitrile?
The canonical SMILES for ethane;(E)-2-methylbut-2-enenitrile is C/C=C(\C)C#N.CC.
What is the InChIKey of ethane;(E)-2-methylbut-2-enenitrile?
The InChIKey is GJQCOSGJYAODAF-WGCWOXMQSA-N. The full InChI is InChI=1S/C5H7N.C2H6/c1-3-5(2)4-6;1-2/h3H,1-2H3;1-2H3/b5-3+;.
What are the key properties of ethane;(E)-2-methylbut-2-enenitrile?
ethane;(E)-2-methylbut-2-enenitrile has a molecular weight of 111.19 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-2-methylbut-2-enenitrile is sourced from PubChem (CID 143019003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).