2-chloro-4,4-dimethylhepta-2,6-dienenitrile

C9H12ClN — CID 123666836

IUPAC2-chloro-4,4-dimethylhepta-2,6-dienenitrile
SMILESC=CCC(C)(C)C=C(Cl)C#N
InChIInChI=1S/C9H12ClN/c1-4-5-9(2,3)6-8(10)7-11/h4,6H,1,5H2,2-3H3
InChIKeyUJYAREUYTGWNRY-UHFFFAOYSA-N
MW169.65 g/mol
LogP3.23
Rot. Bonds3

About 2-chloro-4,4-dimethylhepta-2,6-dienenitrile

2-chloro-4,4-dimethylhepta-2,6-dienenitrile (PubChem CID 123666836) has the molecular formula C9H12ClN and a molecular weight of 169.65 g/mol. Its IUPAC name is 2-chloro-4,4-dimethylhepta-2,6-dienenitrile.

Molecular Properties

Compound Name2-chloro-4,4-dimethylhepta-2,6-dienenitrile
PubChem CID123666836
Molecular FormulaC9H12ClN
Molecular Weight169.65 g/mol
Exact Mass169.07
IUPAC Name2-chloro-4,4-dimethylhepta-2,6-dienenitrile
SMILESC=CCC(C)(C)C=C(Cl)C#N
InChIInChI=1S/C9H12ClN/c1-4-5-9(2,3)6-8(10)7-11/h4,6H,1,5H2,2-3H3
InChIKeyUJYAREUYTGWNRY-UHFFFAOYSA-N
XLogP3.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.65
LogP ≤ 53.23
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

(5E)-4,4,6-trimethylocta-1,5-diene
CID 173435548
4-chloro-4-methylpent-1-ene
CID 14174361
2,2-dimethylpent-4-enenitrile;ethane
CID 144998306
4-chloro-4-methylpent-1-ene;silane
CID 174547745
2-chloropropan-2-yl-dimethyl-prop-2-enylazanium
CID 174955860
2-amino-2-methylpent-4-enenitrile
CID 88512279
(2R)-2,5-dimethyl-2-prop-2-enylhex-4-enenitrile
CID 89307025
3-bromo-2-chloroprop-2-enenitrile
CID 54324787
3-butyl-5,5-dimethylocta-3,7-dien-2-one
CID 54316770
2,5,5-trimethylocta-3,7-dien-2-amine
CID 91514894
(4R,7S)-4,7-dimethyldeca-1,9-diene-4,7-diol
CID 92533073
2,2-dichloropropanenitrile
CID 5058831

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,4-dimethylhepta-2,6-dienenitrile?
The IUPAC name of 2-chloro-4,4-dimethylhepta-2,6-dienenitrile (CID 123666836) is 2-chloro-4,4-dimethylhepta-2,6-dienenitrile.
What is the SMILES notation for 2-chloro-4,4-dimethylhepta-2,6-dienenitrile?
The canonical SMILES for 2-chloro-4,4-dimethylhepta-2,6-dienenitrile is C=CCC(C)(C)C=C(Cl)C#N.
What is the InChIKey of 2-chloro-4,4-dimethylhepta-2,6-dienenitrile?
The InChIKey is UJYAREUYTGWNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN/c1-4-5-9(2,3)6-8(10)7-11/h4,6H,1,5H2,2-3H3.
What are the key properties of 2-chloro-4,4-dimethylhepta-2,6-dienenitrile?
2-chloro-4,4-dimethylhepta-2,6-dienenitrile has a molecular weight of 169.65 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,4-dimethylhepta-2,6-dienenitrile is sourced from PubChem (CID 123666836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).