benzene-1,4-dicarbonitrile

C8H4N2 — CID 12172

IUPACbenzene-1,4-dicarbonitrile
SMILESN#Cc1ccc(C#N)cc1
InChIInChI=1S/C8H4N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H
InChIKeyBHXFKXOIODIUJO-UHFFFAOYSA-N
MW128.13 g/mol
LogP1.43
Rot. Bonds

About benzene-1,4-dicarbonitrile

benzene-1,4-dicarbonitrile (PubChem CID 12172) has the molecular formula C8H4N2 and a molecular weight of 128.13 g/mol. Its IUPAC name is benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Namebenzene-1,4-dicarbonitrile
PubChem CID12172
Molecular FormulaC8H4N2
Molecular Weight128.13 g/mol
Exact Mass128.04
IUPAC Namebenzene-1,4-dicarbonitrile
SMILESN#Cc1ccc(C#N)cc1
InChIInChI=1S/C8H4N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H
InChIKeyBHXFKXOIODIUJO-UHFFFAOYSA-N
XLogP1.43
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzonitrile
CID 7505
Phenylacetonitrile
CID 8794
Isophthalonitrile
CID 12276
Phthalonitrile
CID 7042
Benzenepropanenitrile
CID 12581
3-Tolunitrile
CID 12104
p-Tolunitrile
CID 7724
2-Methylbenzonitrile
CID 10721
Se,Se'-(1,4-Phenylenebis(methylene)) diselenocyanate
CID 5708
Cinnamonitrile
CID 1550846
4-Isopropylbenzonitrile
CID 26289
Benzeneacetonitrile, 4-fluoro-
CID 68016

Frequently Asked Questions

What is the IUPAC name of benzene-1,4-dicarbonitrile?
The IUPAC name of benzene-1,4-dicarbonitrile (CID 12172) is benzene-1,4-dicarbonitrile.
What is the SMILES notation for benzene-1,4-dicarbonitrile?
The canonical SMILES for benzene-1,4-dicarbonitrile is N#Cc1ccc(C#N)cc1.
What is the InChIKey of benzene-1,4-dicarbonitrile?
The InChIKey is BHXFKXOIODIUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H.
What are the key properties of benzene-1,4-dicarbonitrile?
benzene-1,4-dicarbonitrile has a molecular weight of 128.13 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-dicarbonitrile is sourced from PubChem (CID 12172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).