6-methyloctanenitrile

C9H17N — CID 54010622

IUPAC6-methyloctanenitrile
SMILESCCC(C)CCCCC#N
InChIInChI=1S/C9H17N/c1-3-9(2)7-5-4-6-8-10/h9H,3-7H2,1-2H3
InChIKeySBWUTDAAHYBNLR-UHFFFAOYSA-N
MW139.24 g/mol
LogP3.12
Rot. Bonds5

About 6-methyloctanenitrile

6-methyloctanenitrile (PubChem CID 54010622) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is 6-methyloctanenitrile.

Molecular Properties

Compound Name6-methyloctanenitrile
PubChem CID54010622
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name6-methyloctanenitrile
SMILESCCC(C)CCCCC#N
InChIInChI=1S/C9H17N/c1-3-9(2)7-5-4-6-8-10/h9H,3-7H2,1-2H3
InChIKeySBWUTDAAHYBNLR-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'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyloctanenitrile?
The IUPAC name of 6-methyloctanenitrile (CID 54010622) is 6-methyloctanenitrile.
What is the SMILES notation for 6-methyloctanenitrile?
The canonical SMILES for 6-methyloctanenitrile is CCC(C)CCCCC#N.
What is the InChIKey of 6-methyloctanenitrile?
The InChIKey is SBWUTDAAHYBNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N/c1-3-9(2)7-5-4-6-8-10/h9H,3-7H2,1-2H3.
What are the key properties of 6-methyloctanenitrile?
6-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 6-methyloctanenitrile is sourced from PubChem (CID 54010622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).