4-Phenoxyphthalonitrile

C14H8N2O — CID 371800

IUPAC4-phenoxybenzene-1,2-dicarbonitrile
SMILESC1=CC=C(C=C1)OC2=CC(=C(C=C2)C#N)C#N
InChIInChI=1S/C14H8N2O/c15-9-11-6-7-14(8-12(11)10-16)17-13-4-2-1-3-5-13/h1-8H
InChIKeyCRZSSXUMRNESCC-UHFFFAOYSA-N
MW220.23 g/mol
LogP2.90
Rot. Bonds2

About 4-Phenoxyphthalonitrile

4-Phenoxyphthalonitrile (PubChem CID 371800) has the molecular formula C14H8N2O and a molecular weight of 220.23 g/mol. Its IUPAC name is 4-phenoxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-Phenoxyphthalonitrile
PubChem CID371800
Molecular FormulaC14H8N2O
Molecular Weight220.23 g/mol
Exact Mass220.06
IUPAC Name4-phenoxybenzene-1,2-dicarbonitrile
SMILESC1=CC=C(C=C1)OC2=CC(=C(C=C2)C#N)C#N
InChIInChI=1S/C14H8N2O/c15-9-11-6-7-14(8-12(11)10-16)17-13-4-2-1-3-5-13/h1-8H
InChIKeyCRZSSXUMRNESCC-UHFFFAOYSA-N
XLogP2.90
TPSA56.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity342

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Benzyloxybenzonitrile
CID 561371
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
[1,1'-Biphenyl]-4-carbonitrile, 4'-methoxy-
CID 93892
[1,1'-Biphenyl]-4-carbonitrile, 4'-(octyloxy)-
CID 104173
(1,1'-Biphenyl)-4-carbonitrile, 4'-(hexyloxy)-
CID 162465
(3-Methoxyphenyl)acetonitrile
CID 88310
4-Methoxy-1-naphthonitrile
CID 80063
Benzonitrile, 4,4'-oxybis-
CID 81004

Frequently Asked Questions

What is the IUPAC name of 4-Phenoxyphthalonitrile?
The IUPAC name of 4-Phenoxyphthalonitrile (CID 371800) is 4-phenoxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-Phenoxyphthalonitrile?
The canonical SMILES for 4-Phenoxyphthalonitrile is C1=CC=C(C=C1)OC2=CC(=C(C=C2)C#N)C#N.
What is the InChIKey of 4-Phenoxyphthalonitrile?
The InChIKey is CRZSSXUMRNESCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O/c15-9-11-6-7-14(8-12(11)10-16)17-13-4-2-1-3-5-13/h1-8H.
What are the key properties of 4-Phenoxyphthalonitrile?
4-Phenoxyphthalonitrile has a molecular weight of 220.23 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Phenoxyphthalonitrile is sourced from PubChem (CID 371800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).