7-[4-(6-cyanohexyl)phenyl]heptanenitrile

C20H28N2 — CID 90482540

IUPAC7-[4-(6-cyanohexyl)phenyl]heptanenitrile
SMILESN#CCCCCCCc1ccc(CCCCCCC#N)cc1
InChIInChI=1S/C20H28N2/c21-17-9-5-1-3-7-11-19-13-15-20(16-14-19)12-8-4-2-6-10-18-22/h13-16H,1-12H2
InChIKeyFPLRPFITPXSUSG-UHFFFAOYSA-N
MW296.46 g/mol
LogP5.72
Rot. Bonds12

About 7-[4-(6-cyanohexyl)phenyl]heptanenitrile

7-[4-(6-cyanohexyl)phenyl]heptanenitrile (PubChem CID 90482540) has the molecular formula C20H28N2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 7-[4-(6-cyanohexyl)phenyl]heptanenitrile.

Molecular Properties

Compound Name7-[4-(6-cyanohexyl)phenyl]heptanenitrile
PubChem CID90482540
Molecular FormulaC20H28N2
Molecular Weight296.46 g/mol
Exact Mass296.23
IUPAC Name7-[4-(6-cyanohexyl)phenyl]heptanenitrile
SMILESN#CCCCCCCc1ccc(CCCCCCC#N)cc1
InChIInChI=1S/C20H28N2/c21-17-9-5-1-3-7-11-19-13-15-20(16-14-19)12-8-4-2-6-10-18-22/h13-16H,1-12H2
InChIKeyFPLRPFITPXSUSG-UHFFFAOYSA-N
XLogP5.72
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.46
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-aminophenyl)pentanenitrile
CID 13350835
4-(4-cyanobutyl)benzoic acid
CID 134098566
5-(4-nitrophenyl)pentanenitrile
CID 13350834
4-[4-(bromomethyl)phenyl]butanenitrile
CID 22616137
4-(3-cyanopropyl)benzonitrile
CID 83927462
5-(4-benzoylphenyl)pentanenitrile
CID 46197508
3-[4-[2-(4-pentylphenyl)ethyl]phenyl]propanenitrile
CID 19789029
henicosanedinitrile
CID 87345062
4-(4-pyrrol-1-ylphenyl)butanenitrile
CID 154096687
5-(4-methoxy-3-methylphenyl)pentanenitrile
CID 96657164
6-[3-(trifluoromethyl)phenyl]hexanenitrile
CID 54276066
3-[4-[7-[4-(2-cyanoethyl)phenoxy]heptoxy]phenyl]propanenitrile
CID 67069748

Frequently Asked Questions

What is the IUPAC name of 7-[4-(6-cyanohexyl)phenyl]heptanenitrile?
The IUPAC name of 7-[4-(6-cyanohexyl)phenyl]heptanenitrile (CID 90482540) is 7-[4-(6-cyanohexyl)phenyl]heptanenitrile.
What is the SMILES notation for 7-[4-(6-cyanohexyl)phenyl]heptanenitrile?
The canonical SMILES for 7-[4-(6-cyanohexyl)phenyl]heptanenitrile is N#CCCCCCCc1ccc(CCCCCCC#N)cc1.
What is the InChIKey of 7-[4-(6-cyanohexyl)phenyl]heptanenitrile?
The InChIKey is FPLRPFITPXSUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2/c21-17-9-5-1-3-7-11-19-13-15-20(16-14-19)12-8-4-2-6-10-18-22/h13-16H,1-12H2.
What are the key properties of 7-[4-(6-cyanohexyl)phenyl]heptanenitrile?
7-[4-(6-cyanohexyl)phenyl]heptanenitrile has a molecular weight of 296.46 g/mol, XLogP of 5.72, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(6-cyanohexyl)phenyl]heptanenitrile is sourced from PubChem (CID 90482540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).