4-hexylbenzene-1,3-dicarbonitrile

C14H16N2 — CID 54303199

IUPAC4-hexylbenzene-1,3-dicarbonitrile
SMILESCCCCCCc1ccc(C#N)cc1C#N
InChIInChI=1S/C14H16N2/c1-2-3-4-5-6-13-8-7-12(10-15)9-14(13)11-16/h7-9H,2-6H2,1H3
InChIKeyFVFAMDKCZBFMNQ-UHFFFAOYSA-N
MW212.30 g/mol
LogP3.55
Rot. Bonds5

About 4-hexylbenzene-1,3-dicarbonitrile

4-hexylbenzene-1,3-dicarbonitrile (PubChem CID 54303199) has the molecular formula C14H16N2 and a molecular weight of 212.30 g/mol. Its IUPAC name is 4-hexylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-hexylbenzene-1,3-dicarbonitrile
PubChem CID54303199
Molecular FormulaC14H16N2
Molecular Weight212.30 g/mol
Exact Mass212.13
IUPAC Name4-hexylbenzene-1,3-dicarbonitrile
SMILESCCCCCCc1ccc(C#N)cc1C#N
InChIInChI=1S/C14H16N2/c1-2-3-4-5-6-13-8-7-12(10-15)9-14(13)11-16/h7-9H,2-6H2,1H3
InChIKeyFVFAMDKCZBFMNQ-UHFFFAOYSA-N
XLogP3.55
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 53.55
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

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4,5-dipentylbenzene-1,2-dicarbonitrile
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2-butyl-5-tert-butylbenzonitrile
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4-heptylbenzonitrile
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4-octylpyridine-3-carbonitrile
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5-(7,7-diphenylheptyl)-2-pentylbenzonitrile
CID 57151208
4-amino-3-butylbenzonitrile
CID 165437908
2-pentyl-4-phenylbenzonitrile
CID 102014147
4-hexyl-1H-pyrrole-3-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-hexylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4-hexylbenzene-1,3-dicarbonitrile (CID 54303199) is 4-hexylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-hexylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-hexylbenzene-1,3-dicarbonitrile is CCCCCCc1ccc(C#N)cc1C#N.
What is the InChIKey of 4-hexylbenzene-1,3-dicarbonitrile?
The InChIKey is FVFAMDKCZBFMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2/c1-2-3-4-5-6-13-8-7-12(10-15)9-14(13)11-16/h7-9H,2-6H2,1H3.
What are the key properties of 4-hexylbenzene-1,3-dicarbonitrile?
4-hexylbenzene-1,3-dicarbonitrile has a molecular weight of 212.30 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 54303199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).