(E)-2,3-dimethylbut-2-enedinitrile;ethane

C10H18N2 — CID 145022966

IUPAC(E)-2,3-dimethylbut-2-enedinitrile;ethane
SMILESC/C(C#N)=C(/C)C#N.CC.CC
InChIInChI=1S/C6H6N2.2C2H6/c1-5(3-7)6(2)4-8;2*1-2/h1-2H3;2*1-2H3/b6-5+;;
InChIKeyGETFHPAKWPNGFN-TXOOBNKBSA-N
MW166.27 g/mol
LogP3.42
Rot. Bonds

About (E)-2,3-dimethylbut-2-enedinitrile;ethane

(E)-2,3-dimethylbut-2-enedinitrile;ethane (PubChem CID 145022966) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is (E)-2,3-dimethylbut-2-enedinitrile;ethane.

Molecular Properties

Compound Name(E)-2,3-dimethylbut-2-enedinitrile;ethane
PubChem CID145022966
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name(E)-2,3-dimethylbut-2-enedinitrile;ethane
SMILESC/C(C#N)=C(/C)C#N.CC.CC
InChIInChI=1S/C6H6N2.2C2H6/c1-5(3-7)6(2)4-8;2*1-2/h1-2H3;2*1-2H3/b6-5+;;
InChIKeyGETFHPAKWPNGFN-TXOOBNKBSA-N
XLogP3.42
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 53.42
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

2,3-dimethylbut-2-enenitrile
CID 15561851
sodium;hydride;3-hydroxy-2-methylbut-2-enenitrile
CID 175260101
(E)-2,3-dimethylpent-2-enenitrile
CID 15561853
CID 89121671
CID 89121671
ethane;(E)-2-methylbut-2-enenitrile
CID 143019003
2,3-dicyanobut-2-enoic acid
CID 172783175
(E)-3-chloro-4,4,4-trifluoro-2-methylbut-2-enenitrile
CID 59957241
CID 89121672
CID 89121672
3-amino-4-ethyl-2-methylhex-2-enenitrile
CID 57358235
(2Z)-3-methoxy-2-methylpenta-2,4-dienenitrile
CID 146420501
(Z)-3-hydroxy-2-methyl-3-phenylprop-2-enenitrile
CID 102248734
acetic acid;carbonocyanidic acid
CID 87059640

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-dimethylbut-2-enedinitrile;ethane?
The IUPAC name of (E)-2,3-dimethylbut-2-enedinitrile;ethane (CID 145022966) is (E)-2,3-dimethylbut-2-enedinitrile;ethane.
What is the SMILES notation for (E)-2,3-dimethylbut-2-enedinitrile;ethane?
The canonical SMILES for (E)-2,3-dimethylbut-2-enedinitrile;ethane is C/C(C#N)=C(/C)C#N.CC.CC.
What is the InChIKey of (E)-2,3-dimethylbut-2-enedinitrile;ethane?
The InChIKey is GETFHPAKWPNGFN-TXOOBNKBSA-N. The full InChI is InChI=1S/C6H6N2.2C2H6/c1-5(3-7)6(2)4-8;2*1-2/h1-2H3;2*1-2H3/b6-5+;;.
What are the key properties of (E)-2,3-dimethylbut-2-enedinitrile;ethane?
(E)-2,3-dimethylbut-2-enedinitrile;ethane has a molecular weight of 166.27 g/mol, XLogP of 3.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-dimethylbut-2-enedinitrile;ethane is sourced from PubChem (CID 145022966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).