3-methyloctanenitrile

C9H17N — CID 3020613

IUPAC3-methyloctanenitrile
SMILESCCCCCC(C)CC#N
InChIInChI=1S/C9H17N/c1-3-4-5-6-9(2)7-8-10/h9H,3-7H2,1-2H3
InChIKeyBEEDZKVDQYSTPC-UHFFFAOYSA-N
MW139.24 g/mol
LogP3.12
Rot. Bonds5

About 3-methyloctanenitrile

3-methyloctanenitrile (PubChem CID 3020613) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is 3-methyloctanenitrile.

Molecular Properties

Compound Name3-methyloctanenitrile
PubChem CID3020613
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name3-methyloctanenitrile
SMILESCCCCCC(C)CC#N
InChIInChI=1S/C9H17N/c1-3-4-5-6-9(2)7-8-10/h9H,3-7H2,1-2H3
InChIKeyBEEDZKVDQYSTPC-UHFFFAOYSA-N
XLogP3.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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'}

Analyze 3-methyloctanenitrile 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 3-methyloctanenitrile?
The IUPAC name of 3-methyloctanenitrile (CID 3020613) is 3-methyloctanenitrile.
What is the SMILES notation for 3-methyloctanenitrile?
The canonical SMILES for 3-methyloctanenitrile is CCCCCC(C)CC#N.
What is the InChIKey of 3-methyloctanenitrile?
The InChIKey is BEEDZKVDQYSTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N/c1-3-4-5-6-9(2)7-8-10/h9H,3-7H2,1-2H3.
What are the key properties of 3-methyloctanenitrile?
3-methyloctanenitrile has a molecular weight of 139.24 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyloctanenitrile is sourced from PubChem (CID 3020613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).