2,3-dimethylhex-3-enedinitrile

C8H10N2 — CID 54127231

IUPAC2,3-dimethylhex-3-enedinitrile
SMILESCC(=CCC#N)C(C)C#N
InChIInChI=1S/C8H10N2/c1-7(4-3-5-9)8(2)6-10/h4,8H,3H2,1-2H3
InChIKeyNRVKCYGQWRGHNU-UHFFFAOYSA-N
MW134.18 g/mol
LogP2.01
Rot. Bonds2

About 2,3-dimethylhex-3-enedinitrile

2,3-dimethylhex-3-enedinitrile (PubChem CID 54127231) has the molecular formula C8H10N2 and a molecular weight of 134.18 g/mol. Its IUPAC name is 2,3-dimethylhex-3-enedinitrile.

Molecular Properties

Compound Name2,3-dimethylhex-3-enedinitrile
PubChem CID54127231
Molecular FormulaC8H10N2
Molecular Weight134.18 g/mol
Exact Mass134.08
IUPAC Name2,3-dimethylhex-3-enedinitrile
SMILESCC(=CCC#N)C(C)C#N
InChIInChI=1S/C8H10N2/c1-7(4-3-5-9)8(2)6-10/h4,8H,3H2,1-2H3
InChIKeyNRVKCYGQWRGHNU-UHFFFAOYSA-N
XLogP2.01
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylhex-3-enedinitrile?
The IUPAC name of 2,3-dimethylhex-3-enedinitrile (CID 54127231) is 2,3-dimethylhex-3-enedinitrile.
What is the SMILES notation for 2,3-dimethylhex-3-enedinitrile?
The canonical SMILES for 2,3-dimethylhex-3-enedinitrile is CC(=CCC#N)C(C)C#N.
What is the InChIKey of 2,3-dimethylhex-3-enedinitrile?
The InChIKey is NRVKCYGQWRGHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2/c1-7(4-3-5-9)8(2)6-10/h4,8H,3H2,1-2H3.
What are the key properties of 2,3-dimethylhex-3-enedinitrile?
2,3-dimethylhex-3-enedinitrile has a molecular weight of 134.18 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylhex-3-enedinitrile is sourced from PubChem (CID 54127231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).