(2Z)-2,6-dimethylhepta-2,5-dienenitrile

C9H13N — CID 134917311

IUPAC(2Z)-2,6-dimethylhepta-2,5-dienenitrile
SMILESCC(C)=CC/C=C(/C)C#N
InChIInChI=1S/C9H13N/c1-8(2)5-4-6-9(3)7-10/h5-6H,4H2,1-3H3/b9-6-
InChIKeyCZJRGAOWRJUFAS-TWGQIWQCSA-N
MW135.21 g/mol
LogP2.81
Rot. Bonds2

About (2Z)-2,6-dimethylhepta-2,5-dienenitrile

(2Z)-2,6-dimethylhepta-2,5-dienenitrile (PubChem CID 134917311) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is (2Z)-2,6-dimethylhepta-2,5-dienenitrile.

Molecular Properties

Compound Name(2Z)-2,6-dimethylhepta-2,5-dienenitrile
PubChem CID134917311
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name(2Z)-2,6-dimethylhepta-2,5-dienenitrile
SMILESCC(C)=CC/C=C(/C)C#N
InChIInChI=1S/C9H13N/c1-8(2)5-4-6-9(3)7-10/h5-6H,4H2,1-3H3/b9-6-
InChIKeyCZJRGAOWRJUFAS-TWGQIWQCSA-N
XLogP2.81
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,8-dimethylnona-2,7-dienenitrile
CID 162785101
(Z)-2-methylpent-2-enenitrile
CID 5352199
2-(1,5-dicyanohexa-1,4-dienyl)propanedioic acid
CID 54308436
(E)-5-hydroxy-2-methylpent-2-enenitrile
CID 14266437
4-[2-(3-cyanobut-2-enyl)hydrazinyl]-2-methylbut-2-enenitrile
CID 91036112
(Z)-2,5-dimethylhex-2-enenitrile
CID 135253424
(2E)-2-fluoro-6-methylhepta-2,5-diene
CID 143576133
2-iodo-6-methylhepta-2,5-diene
CID 71330256
(2Z)-2-bromo-6-methylhepta-2,5-diene
CID 177405948
(2E)-2-bromo-6-methylhepta-2,5-diene
CID 10899422
2-methylicos-2-enenitrile
CID 175504471
ethane;(E)-2-methylbut-2-enenitrile
CID 143019003

Frequently Asked Questions

What is the IUPAC name of (2Z)-2,6-dimethylhepta-2,5-dienenitrile?
The IUPAC name of (2Z)-2,6-dimethylhepta-2,5-dienenitrile (CID 134917311) is (2Z)-2,6-dimethylhepta-2,5-dienenitrile.
What is the SMILES notation for (2Z)-2,6-dimethylhepta-2,5-dienenitrile?
The canonical SMILES for (2Z)-2,6-dimethylhepta-2,5-dienenitrile is CC(C)=CC/C=C(/C)C#N.
What is the InChIKey of (2Z)-2,6-dimethylhepta-2,5-dienenitrile?
The InChIKey is CZJRGAOWRJUFAS-TWGQIWQCSA-N. The full InChI is InChI=1S/C9H13N/c1-8(2)5-4-6-9(3)7-10/h5-6H,4H2,1-3H3/b9-6-.
What are the key properties of (2Z)-2,6-dimethylhepta-2,5-dienenitrile?
(2Z)-2,6-dimethylhepta-2,5-dienenitrile has a molecular weight of 135.21 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2,6-dimethylhepta-2,5-dienenitrile is sourced from PubChem (CID 134917311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).