2,2-dimethylheptanenitrile

C9H17N — CID 12859569

IUPAC2,2-dimethylheptanenitrile
SMILESCCCCCC(C)(C)C#N
InChIInChI=1S/C9H17N/c1-4-5-6-7-9(2,3)8-10/h4-7H2,1-3H3
InChIKeyALLJXBMSGYPKEX-UHFFFAOYSA-N
MW139.24 g/mol
LogP3.12
Rot. Bonds4

About 2,2-dimethylheptanenitrile

2,2-dimethylheptanenitrile (PubChem CID 12859569) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is 2,2-dimethylheptanenitrile.

Molecular Properties

Compound Name2,2-dimethylheptanenitrile
PubChem CID12859569
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name2,2-dimethylheptanenitrile
SMILESCCCCCC(C)(C)C#N
InChIInChI=1S/C9H17N/c1-4-5-6-7-9(2,3)8-10/h4-7H2,1-3H3
InChIKeyALLJXBMSGYPKEX-UHFFFAOYSA-N
XLogP3.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylheptanenitrile?
The IUPAC name of 2,2-dimethylheptanenitrile (CID 12859569) is 2,2-dimethylheptanenitrile.
What is the SMILES notation for 2,2-dimethylheptanenitrile?
The canonical SMILES for 2,2-dimethylheptanenitrile is CCCCCC(C)(C)C#N.
What is the InChIKey of 2,2-dimethylheptanenitrile?
The InChIKey is ALLJXBMSGYPKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N/c1-4-5-6-7-9(2,3)8-10/h4-7H2,1-3H3.
What are the key properties of 2,2-dimethylheptanenitrile?
2,2-dimethylheptanenitrile has a molecular weight of 139.24 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylheptanenitrile is sourced from PubChem (CID 12859569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).