(Z)-2,5-dimethylhex-2-enenitrile

C8H13N — CID 135253424

IUPAC(Z)-2,5-dimethylhex-2-enenitrile
SMILESC/C(C#N)=C/CC(C)C
InChIInChI=1S/C8H13N/c1-7(2)4-5-8(3)6-9/h5,7H,4H2,1-3H3/b8-5-
InChIKeyNYGSQMXPBUANAK-YVMONPNESA-N
MW123.20 g/mol
LogP2.50
Rot. Bonds2

About (Z)-2,5-dimethylhex-2-enenitrile

(Z)-2,5-dimethylhex-2-enenitrile (PubChem CID 135253424) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is (Z)-2,5-dimethylhex-2-enenitrile.

Molecular Properties

Compound Name(Z)-2,5-dimethylhex-2-enenitrile
PubChem CID135253424
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name(Z)-2,5-dimethylhex-2-enenitrile
SMILESC/C(C#N)=C/CC(C)C
InChIInChI=1S/C8H13N/c1-7(2)4-5-8(3)6-9/h5,7H,4H2,1-3H3/b8-5-
InChIKeyNYGSQMXPBUANAK-YVMONPNESA-N
XLogP2.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
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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Frequently Asked Questions

What is the IUPAC name of (Z)-2,5-dimethylhex-2-enenitrile?
The IUPAC name of (Z)-2,5-dimethylhex-2-enenitrile (CID 135253424) is (Z)-2,5-dimethylhex-2-enenitrile.
What is the SMILES notation for (Z)-2,5-dimethylhex-2-enenitrile?
The canonical SMILES for (Z)-2,5-dimethylhex-2-enenitrile is C/C(C#N)=C/CC(C)C.
What is the InChIKey of (Z)-2,5-dimethylhex-2-enenitrile?
The InChIKey is NYGSQMXPBUANAK-YVMONPNESA-N. The full InChI is InChI=1S/C8H13N/c1-7(2)4-5-8(3)6-9/h5,7H,4H2,1-3H3/b8-5-.
What are the key properties of (Z)-2,5-dimethylhex-2-enenitrile?
(Z)-2,5-dimethylhex-2-enenitrile has a molecular weight of 123.20 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,5-dimethylhex-2-enenitrile is sourced from PubChem (CID 135253424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).