1,1'-biphenyl;pentanenitrile

C17H19N — CID 161141924

IUPAC1,1'-biphenyl;pentanenitrile
SMILESCCCCC#N.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C5H9N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-3-4-5-6/h1-10H;2-4H2,1H3
InChIKeyUNOCCWWFDXPKOH-UHFFFAOYSA-N
MW237.35 g/mol
LogP5.05
Rot. Bonds3

About 1,1'-biphenyl;pentanenitrile

1,1'-biphenyl;pentanenitrile (PubChem CID 161141924) has the molecular formula C17H19N and a molecular weight of 237.35 g/mol. Its IUPAC name is 1,1'-biphenyl;pentanenitrile.

Molecular Properties

Compound Name1,1'-biphenyl;pentanenitrile
PubChem CID161141924
Molecular FormulaC17H19N
Molecular Weight237.35 g/mol
Exact Mass237.15
IUPAC Name1,1'-biphenyl;pentanenitrile
SMILESCCCCC#N.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C5H9N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-3-4-5-6/h1-10H;2-4H2,1H3
InChIKeyUNOCCWWFDXPKOH-UHFFFAOYSA-N
XLogP5.05
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500237.35
LogP ≤ 55.05
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 1,1'-biphenyl;pentanenitrile?
The IUPAC name of 1,1'-biphenyl;pentanenitrile (CID 161141924) is 1,1'-biphenyl;pentanenitrile.
What is the SMILES notation for 1,1'-biphenyl;pentanenitrile?
The canonical SMILES for 1,1'-biphenyl;pentanenitrile is CCCCC#N.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;pentanenitrile?
The InChIKey is UNOCCWWFDXPKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10.C5H9N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-3-4-5-6/h1-10H;2-4H2,1H3.
What are the key properties of 1,1'-biphenyl;pentanenitrile?
1,1'-biphenyl;pentanenitrile has a molecular weight of 237.35 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;pentanenitrile is sourced from PubChem (CID 161141924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).