4-heptylbenzonitrile

C14H19N — CID 575863

IUPAC4-heptylbenzonitrile
SMILESCCCCCCCc1ccc(C#N)cc1
InChIInChI=1S/C14H19N/c1-2-3-4-5-6-7-13-8-10-14(12-15)11-9-13/h8-11H,2-7H2,1H3
InChIKeyXTIKBCXMOYZUMG-UHFFFAOYSA-N
MW201.31 g/mol
LogP4.07
Rot. Bonds6

About 4-heptylbenzonitrile

4-heptylbenzonitrile (PubChem CID 575863) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is 4-heptylbenzonitrile.

Molecular Properties

Compound Name4-heptylbenzonitrile
PubChem CID575863
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name4-heptylbenzonitrile
SMILESCCCCCCCc1ccc(C#N)cc1
InChIInChI=1S/C14H19N/c1-2-3-4-5-6-7-13-8-10-14(12-15)11-9-13/h8-11H,2-7H2,1H3
InChIKeyXTIKBCXMOYZUMG-UHFFFAOYSA-N
XLogP4.07
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 54.07
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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Related Compounds

4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257
4-[2-(4-heptylphenyl)ethenyl]benzonitrile
CID 71383392
4-[(1E,3E)-4-(4-dodecylphenyl)buta-1,3-dienyl]benzonitrile
CID 101235338
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
4-[(4-decylphenyl)iminomethyl]benzonitrile
CID 21396735
4-(8-phenyloctyl)benzonitrile
CID 21257462
4-(6-nonylnaphthalen-2-yl)benzonitrile
CID 631985
1-butyl-4-nonylbenzene
CID 59545302
4-(5-aminopentyl)benzonitrile
CID 19004238
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
4-(3-methyloctyl)benzonitrile
CID 142102737
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201

Frequently Asked Questions

What is the IUPAC name of 4-heptylbenzonitrile?
The IUPAC name of 4-heptylbenzonitrile (CID 575863) is 4-heptylbenzonitrile.
What is the SMILES notation for 4-heptylbenzonitrile?
The canonical SMILES for 4-heptylbenzonitrile is CCCCCCCc1ccc(C#N)cc1.
What is the InChIKey of 4-heptylbenzonitrile?
The InChIKey is XTIKBCXMOYZUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N/c1-2-3-4-5-6-7-13-8-10-14(12-15)11-9-13/h8-11H,2-7H2,1H3.
What are the key properties of 4-heptylbenzonitrile?
4-heptylbenzonitrile has a molecular weight of 201.31 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptylbenzonitrile is sourced from PubChem (CID 575863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).