6-phenylhexanenitrile

C12H15N — CID 10464782

IUPAC6-phenylhexanenitrile
SMILESN#CCCCCCc1ccccc1
InChIInChI=1S/C12H15N/c13-11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8H2
InChIKeyBSJKBXNHLQEFMG-UHFFFAOYSA-N
MW173.26 g/mol
LogP3.31
Rot. Bonds5

About 6-phenylhexanenitrile

6-phenylhexanenitrile (PubChem CID 10464782) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 6-phenylhexanenitrile.

Molecular Properties

Compound Name6-phenylhexanenitrile
PubChem CID10464782
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name6-phenylhexanenitrile
SMILESN#CCCCCCc1ccccc1
InChIInChI=1S/C12H15N/c13-11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8H2
InChIKeyBSJKBXNHLQEFMG-UHFFFAOYSA-N
XLogP3.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 53.31
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-phenylhexanenitrile?
The IUPAC name of 6-phenylhexanenitrile (CID 10464782) is 6-phenylhexanenitrile.
What is the SMILES notation for 6-phenylhexanenitrile?
The canonical SMILES for 6-phenylhexanenitrile is N#CCCCCCc1ccccc1.
What is the InChIKey of 6-phenylhexanenitrile?
The InChIKey is BSJKBXNHLQEFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c13-11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8H2.
What are the key properties of 6-phenylhexanenitrile?
6-phenylhexanenitrile has a molecular weight of 173.26 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylhexanenitrile is sourced from PubChem (CID 10464782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).