9-chloro-2,2-dimethylnonanenitrile

C11H20ClN — CID 162396698

IUPAC9-chloro-2,2-dimethylnonanenitrile
SMILESCC(C)(C#N)CCCCCCCCl
InChIInChI=1S/C11H20ClN/c1-11(2,10-13)8-6-4-3-5-7-9-12/h3-9H2,1-2H3
InChIKeyGWHNDUVZCZEVSA-UHFFFAOYSA-N
MW201.74 g/mol
LogP4.12
Rot. Bonds7

About 9-chloro-2,2-dimethylnonanenitrile

9-chloro-2,2-dimethylnonanenitrile (PubChem CID 162396698) has the molecular formula C11H20ClN and a molecular weight of 201.74 g/mol. Its IUPAC name is 9-chloro-2,2-dimethylnonanenitrile.

Molecular Properties

Compound Name9-chloro-2,2-dimethylnonanenitrile
PubChem CID162396698
Molecular FormulaC11H20ClN
Molecular Weight201.74 g/mol
Exact Mass201.13
IUPAC Name9-chloro-2,2-dimethylnonanenitrile
SMILESCC(C)(C#N)CCCCCCCCl
InChIInChI=1S/C11H20ClN/c1-11(2,10-13)8-6-4-3-5-7-9-12/h3-9H2,1-2H3
InChIKeyGWHNDUVZCZEVSA-UHFFFAOYSA-N
XLogP4.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.74
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 9-chloro-2,2-dimethylnonanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-chloro-2,2-dimethylnonanenitrile?
The IUPAC name of 9-chloro-2,2-dimethylnonanenitrile (CID 162396698) is 9-chloro-2,2-dimethylnonanenitrile.
What is the SMILES notation for 9-chloro-2,2-dimethylnonanenitrile?
The canonical SMILES for 9-chloro-2,2-dimethylnonanenitrile is CC(C)(C#N)CCCCCCCCl.
What is the InChIKey of 9-chloro-2,2-dimethylnonanenitrile?
The InChIKey is GWHNDUVZCZEVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN/c1-11(2,10-13)8-6-4-3-5-7-9-12/h3-9H2,1-2H3.
What are the key properties of 9-chloro-2,2-dimethylnonanenitrile?
9-chloro-2,2-dimethylnonanenitrile has a molecular weight of 201.74 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2,2-dimethylnonanenitrile is sourced from PubChem (CID 162396698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).