4,5-bis(pent-1-ynyl)benzene-1,2-dicarbonitrile

C18H16N2 — CID 10682782

IUPAC4,5-bis(pent-1-ynyl)benzene-1,2-dicarbonitrile
SMILESCCCC#Cc1cc(C#N)c(C#N)cc1C#CCCC
InChIInChI=1S/C18H16N2/c1-3-5-7-9-15-11-17(13-19)18(14-20)12-16(15)10-8-6-4-2/h11-12H,3-6H2,1-2H3
InChIKeyYBPACGSKAFVURH-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.73
Rot. Bonds2

About 4,5-bis(pent-1-ynyl)benzene-1,2-dicarbonitrile

4,5-bis(pent-1-ynyl)benzene-1,2-dicarbonitrile (PubChem CID 10682782) has the molecular formula C18H16N2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4,5-bis(pent-1-ynyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-bis(pent-1-ynyl)benzene-1,2-dicarbonitrile
PubChem CID10682782
Molecular FormulaC18H16N2
Molecular Weight260.34 g/mol
Exact Mass260.13
IUPAC Name4,5-bis(pent-1-ynyl)benzene-1,2-dicarbonitrile
SMILESCCCC#Cc1cc(C#N)c(C#N)cc1C#CCCC
InChIInChI=1S/C18H16N2/c1-3-5-7-9-15-11-17(13-19)18(14-20)12-16(15)10-8-6-4-2/h11-12H,3-6H2,1-2H3
InChIKeyYBPACGSKAFVURH-UHFFFAOYSA-N
XLogP3.73
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,5-bis(hept-1-ynyl)benzene-1,2-dicarbonitrile
CID 10591528
benzene-1,2,4,5-tetracarbonitrile
CID 12838
2-[2-(2-hept-1-ynylphenyl)ethynyl]benzonitrile
CID 11077353
2-(4-bromobut-1-ynyl)-5-methylbenzonitrile
CID 170466130
4-methyl-2-pent-1-ynylaniline
CID 123287058
2-(3-hydroxyprop-1-ynyl)-4-methylbenzonitrile
CID 169485052
2-(4-bromobut-1-ynyl)-4-methoxybenzonitrile
CID 170466558
5-pent-1-ynyl-1H-imidazole-4-carbonitrile
CID 139725891
4,5-dipentylbenzene-1,2-dicarbonitrile
CID 15878025
5-(4-hydroxybut-1-ynyl)-2-methylbenzonitrile
CID 130536539
4-ethynyl-2-fluoro-1-pent-1-ynylbenzene
CID 139681887
4-amino-3-dec-1-ynylbenzonitrile
CID 66988799

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(pent-1-ynyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-bis(pent-1-ynyl)benzene-1,2-dicarbonitrile (CID 10682782) is 4,5-bis(pent-1-ynyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-bis(pent-1-ynyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-bis(pent-1-ynyl)benzene-1,2-dicarbonitrile is CCCC#Cc1cc(C#N)c(C#N)cc1C#CCCC.
What is the InChIKey of 4,5-bis(pent-1-ynyl)benzene-1,2-dicarbonitrile?
The InChIKey is YBPACGSKAFVURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2/c1-3-5-7-9-15-11-17(13-19)18(14-20)12-16(15)10-8-6-4-2/h11-12H,3-6H2,1-2H3.
What are the key properties of 4,5-bis(pent-1-ynyl)benzene-1,2-dicarbonitrile?
4,5-bis(pent-1-ynyl)benzene-1,2-dicarbonitrile has a molecular weight of 260.34 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(pent-1-ynyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 10682782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).