3,6-diethynylbenzene-1,2-dicarbonitrile

C12H4N2 — CID 122211828

IUPAC3,6-diethynylbenzene-1,2-dicarbonitrile
SMILESC#Cc1ccc(C#C)c(C#N)c1C#N
InChIInChI=1S/C12H4N2/c1-3-9-5-6-10(4-2)12(8-14)11(9)7-13/h1-2,5-6H
InChIKeyFZYXSDHYIHNUIM-UHFFFAOYSA-N
MW176.18 g/mol
LogP1.39
Rot. Bonds

About 3,6-diethynylbenzene-1,2-dicarbonitrile

3,6-diethynylbenzene-1,2-dicarbonitrile (PubChem CID 122211828) has the molecular formula C12H4N2 and a molecular weight of 176.18 g/mol. Its IUPAC name is 3,6-diethynylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,6-diethynylbenzene-1,2-dicarbonitrile
PubChem CID122211828
Molecular FormulaC12H4N2
Molecular Weight176.18 g/mol
Exact Mass176.04
IUPAC Name3,6-diethynylbenzene-1,2-dicarbonitrile
SMILESC#Cc1ccc(C#C)c(C#N)c1C#N
InChIInChI=1S/C12H4N2/c1-3-9-5-6-10(4-2)12(8-14)11(9)7-13/h1-2,5-6H
InChIKeyFZYXSDHYIHNUIM-UHFFFAOYSA-N
XLogP1.39
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 51.39
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

2-ethynylbenzonitrile
CID 11116074
3-methylbenzene-1,2,4-tricarbonitrile
CID 54234334
2-ethynyl-5-methoxybenzonitrile
CID 166529929
3-[2-(2,3-dicyanophenyl)ethynyl]benzene-1,2-dicarbonitrile
CID 176917652
2-ethynyl-3-methylbenzonitrile
CID 173092424
3-chloro-4-sulfanylbenzene-1,2-dicarbonitrile
CID 139641622
8-ethynylquinoline-7-carbonitrile
CID 121226483
naphthalene-1,2,8-tricarbonitrile
CID 54287628
2,3-diethynylbenzenethiol
CID 87439186
2,3-diethynylaniline
CID 71361995
3-ethynyl-2-phenylbenzonitrile
CID 174660644
1,4-diethynyl-6,7-didehydronaphthalene
CID 154350101

Frequently Asked Questions

What is the IUPAC name of 3,6-diethynylbenzene-1,2-dicarbonitrile?
The IUPAC name of 3,6-diethynylbenzene-1,2-dicarbonitrile (CID 122211828) is 3,6-diethynylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,6-diethynylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 3,6-diethynylbenzene-1,2-dicarbonitrile is C#Cc1ccc(C#C)c(C#N)c1C#N.
What is the InChIKey of 3,6-diethynylbenzene-1,2-dicarbonitrile?
The InChIKey is FZYXSDHYIHNUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4N2/c1-3-9-5-6-10(4-2)12(8-14)11(9)7-13/h1-2,5-6H.
What are the key properties of 3,6-diethynylbenzene-1,2-dicarbonitrile?
3,6-diethynylbenzene-1,2-dicarbonitrile has a molecular weight of 176.18 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diethynylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 122211828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).