4,5-dipentylbenzene-1,2-dicarbonitrile

C18H24N2 — CID 15878025

IUPAC4,5-dipentylbenzene-1,2-dicarbonitrile
SMILESCCCCCc1cc(C#N)c(C#N)cc1CCCCC
InChIInChI=1S/C18H24N2/c1-3-5-7-9-15-11-17(13-19)18(14-20)12-16(15)10-8-6-4-2/h11-12H,3-10H2,1-2H3
InChIKeyZKYQLGYLVADCDQ-UHFFFAOYSA-N
MW268.40 g/mol
LogP4.90
Rot. Bonds8

About 4,5-dipentylbenzene-1,2-dicarbonitrile

4,5-dipentylbenzene-1,2-dicarbonitrile (PubChem CID 15878025) has the molecular formula C18H24N2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 4,5-dipentylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-dipentylbenzene-1,2-dicarbonitrile
PubChem CID15878025
Molecular FormulaC18H24N2
Molecular Weight268.40 g/mol
Exact Mass268.19
IUPAC Name4,5-dipentylbenzene-1,2-dicarbonitrile
SMILESCCCCCc1cc(C#N)c(C#N)cc1CCCCC
InChIInChI=1S/C18H24N2/c1-3-5-7-9-15-11-17(13-19)18(14-20)12-16(15)10-8-6-4-2/h11-12H,3-10H2,1-2H3
InChIKeyZKYQLGYLVADCDQ-UHFFFAOYSA-N
XLogP4.90
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.90
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

4,5-diheptylbenzene-1,2-dicarbonitrile
CID 10947312
5,8-diheptylnaphthalene-2,3-dicarbonitrile
CID 10738197
1,2-diethynyl-4,5-dihexylbenzene
CID 10469738
1,2-diethynyl-4,5-dioctylbenzene
CID 102129022
5-hydroxy-2-pentylbenzonitrile
CID 20571558
4-hexylbenzene-1,3-dicarbonitrile
CID 54303199
4-hexyl-1H-pyrrole-3-carbonitrile
CID 59477721
4,5-bis(hexoxymethyl)benzene-1,2-dicarbonitrile
CID 71348766
2-pentyl-4-phenylbenzonitrile
CID 102014147
4-octylpyridine-3-carbonitrile
CID 102497290
5-decyl-2-hydroxybenzonitrile
CID 21246706
5-butyl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 10330159

Frequently Asked Questions

What is the IUPAC name of 4,5-dipentylbenzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-dipentylbenzene-1,2-dicarbonitrile (CID 15878025) is 4,5-dipentylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-dipentylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-dipentylbenzene-1,2-dicarbonitrile is CCCCCc1cc(C#N)c(C#N)cc1CCCCC.
What is the InChIKey of 4,5-dipentylbenzene-1,2-dicarbonitrile?
The InChIKey is ZKYQLGYLVADCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2/c1-3-5-7-9-15-11-17(13-19)18(14-20)12-16(15)10-8-6-4-2/h11-12H,3-10H2,1-2H3.
What are the key properties of 4,5-dipentylbenzene-1,2-dicarbonitrile?
4,5-dipentylbenzene-1,2-dicarbonitrile has a molecular weight of 268.40 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dipentylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 15878025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).