3-[2-(2,3-dicyanophenyl)ethynyl]benzene-1,2-dicarbonitrile

C18H6N4 — CID 176917652

IUPAC3-[2-(2,3-dicyanophenyl)ethynyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(C#Cc2cccc(C#N)c2C#N)c1C#N
InChIInChI=1S/C18H6N4/c19-9-15-5-1-3-13(17(15)11-21)7-8-14-4-2-6-16(10-20)18(14)12-22/h1-6H
InChIKeyIDHOGJDQZZQORT-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.57
Rot. Bonds

About 3-[2-(2,3-dicyanophenyl)ethynyl]benzene-1,2-dicarbonitrile

3-[2-(2,3-dicyanophenyl)ethynyl]benzene-1,2-dicarbonitrile (PubChem CID 176917652) has the molecular formula C18H6N4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 3-[2-(2,3-dicyanophenyl)ethynyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-[2-(2,3-dicyanophenyl)ethynyl]benzene-1,2-dicarbonitrile
PubChem CID176917652
Molecular FormulaC18H6N4
Molecular Weight278.27 g/mol
Exact Mass278.06
IUPAC Name3-[2-(2,3-dicyanophenyl)ethynyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(C#Cc2cccc(C#N)c2C#N)c1C#N
InChIInChI=1S/C18H6N4/c19-9-15-5-1-3-13(17(15)11-21)7-8-14-4-2-6-16(10-20)18(14)12-22/h1-6H
InChIKeyIDHOGJDQZZQORT-UHFFFAOYSA-N
XLogP2.57
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-(2-phenylethynyl)benzonitrile
CID 124707394
3-[2-(2,3-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 19922197
naphthalene-1,2,8-tricarbonitrile
CID 54287628
3-fluoro-2-(2-phenylethynyl)benzonitrile
CID 102259409
3-[4-(4-phenoxyphenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 19895074
3-(2-phenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667741
3-[2-(2,3-dicyanophenyl)-3-phenylphenyl]benzene-1,2-dicarbonitrile
CID 175992914
azane;benzene-1,2-dicarbonitrile
CID 141338892
benzene-1,2-dicarbonitrile;tetrahydrofluoride
CID 174356358
benzene-1,2-dicarbonitrile;dihydrochloride
CID 66675666
2-ethynyl-3-methylbenzonitrile
CID 173092424
CID 156635115
CID 156635115

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dicyanophenyl)ethynyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 3-[2-(2,3-dicyanophenyl)ethynyl]benzene-1,2-dicarbonitrile (CID 176917652) is 3-[2-(2,3-dicyanophenyl)ethynyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-[2-(2,3-dicyanophenyl)ethynyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-[2-(2,3-dicyanophenyl)ethynyl]benzene-1,2-dicarbonitrile is N#Cc1cccc(C#Cc2cccc(C#N)c2C#N)c1C#N.
What is the InChIKey of 3-[2-(2,3-dicyanophenyl)ethynyl]benzene-1,2-dicarbonitrile?
The InChIKey is IDHOGJDQZZQORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6N4/c19-9-15-5-1-3-13(17(15)11-21)7-8-14-4-2-6-16(10-20)18(14)12-22/h1-6H.
What are the key properties of 3-[2-(2,3-dicyanophenyl)ethynyl]benzene-1,2-dicarbonitrile?
3-[2-(2,3-dicyanophenyl)ethynyl]benzene-1,2-dicarbonitrile has a molecular weight of 278.27 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dicyanophenyl)ethynyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 176917652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).