1,2-Benzenedicarbonitrile, 4,4'-oxybis-

C16H6N4O — CID 96941

IUPAC4-(3,4-dicyanophenoxy)benzene-1,2-dicarbonitrile
SMILESC1=CC(=C(C=C1OC2=CC(=C(C=C2)C#N)C#N)C#N)C#N
InChIInChI=1S/C16H6N4O/c17-7-11-1-3-15(5-13(11)9-19)21-16-4-2-12(8-18)14(6-16)10-20/h1-6H
InChIKeyXMTHKRUBGGLPJA-UHFFFAOYSA-N
MW270.24 g/mol
LogP2.30
Rot. Bonds2

About 1,2-Benzenedicarbonitrile, 4,4'-oxybis-

1,2-Benzenedicarbonitrile, 4,4'-oxybis- (PubChem CID 96941) has the molecular formula C16H6N4O and a molecular weight of 270.24 g/mol. Its IUPAC name is 4-(3,4-dicyanophenoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name1,2-Benzenedicarbonitrile, 4,4'-oxybis-
PubChem CID96941
Molecular FormulaC16H6N4O
Molecular Weight270.24 g/mol
Exact Mass270.05
IUPAC Name4-(3,4-dicyanophenoxy)benzene-1,2-dicarbonitrile
SMILESC1=CC(=C(C=C1OC2=CC(=C(C=C2)C#N)C#N)C#N)C#N
InChIInChI=1S/C16H6N4O/c17-7-11-1-3-15(5-13(11)9-19)21-16-4-2-12(8-18)14(6-16)10-20/h1-6H
InChIKeyXMTHKRUBGGLPJA-UHFFFAOYSA-N
XLogP2.30
TPSA104.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity524

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

AN-2898
CID 24806574
4'-(Pentyloxy)(1,1'-biphenyl)-4-carbonitrile
CID 104171
(1,1'-Biphenyl)-4-carbonitrile, 4'-(heptyloxy)-
CID 104172
(1,1'-Biphenyl)-4-carbonitrile, 4'-propoxy-
CID 104291
(1,1'-Biphenyl)-4-carbonitrile, 4'-butoxy-
CID 104292
4-Benzyloxybenzonitrile
CID 561371
[1,1'-Biphenyl]-4-carbonitrile, 4'-(octyloxy)-
CID 104173
(1,1'-Biphenyl)-4-carbonitrile, 4'-(hexyloxy)-
CID 162465
4-Phenoxyphthalonitrile
CID 371800
Benzonitrile, 4,4'-oxybis-
CID 81004
[1,1'-Biphenyl]-4-carbonitrile, 4'-ethoxy-
CID 93893
4-(Mesityloxy)-2-(trifluoromethyl)benzonitrile
CID 11587567

Frequently Asked Questions

What is the IUPAC name of 1,2-Benzenedicarbonitrile, 4,4'-oxybis-?
The IUPAC name of 1,2-Benzenedicarbonitrile, 4,4'-oxybis- (CID 96941) is 4-(3,4-dicyanophenoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 1,2-Benzenedicarbonitrile, 4,4'-oxybis-?
The canonical SMILES for 1,2-Benzenedicarbonitrile, 4,4'-oxybis- is C1=CC(=C(C=C1OC2=CC(=C(C=C2)C#N)C#N)C#N)C#N.
What is the InChIKey of 1,2-Benzenedicarbonitrile, 4,4'-oxybis-?
The InChIKey is XMTHKRUBGGLPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6N4O/c17-7-11-1-3-15(5-13(11)9-19)21-16-4-2-12(8-18)14(6-16)10-20/h1-6H.
What are the key properties of 1,2-Benzenedicarbonitrile, 4,4'-oxybis-?
1,2-Benzenedicarbonitrile, 4,4'-oxybis- has a molecular weight of 270.24 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-Benzenedicarbonitrile, 4,4'-oxybis- is sourced from PubChem (CID 96941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).