3-phenoxybenzene-1,2-dicarbonitrile

C14H8N2O — CID 853691

IUPAC3-phenoxybenzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(Oc2ccccc2)c1C#N
InChIInChI=1S/C14H8N2O/c15-9-11-5-4-8-14(13(11)10-16)17-12-6-2-1-3-7-12/h1-8H
InChIKeyXTWFKMOELYYKGC-UHFFFAOYSA-N
MW220.23 g/mol
LogP3.22
Rot. Bonds2

About 3-phenoxybenzene-1,2-dicarbonitrile

3-phenoxybenzene-1,2-dicarbonitrile (PubChem CID 853691) has the molecular formula C14H8N2O and a molecular weight of 220.23 g/mol. Its IUPAC name is 3-phenoxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-phenoxybenzene-1,2-dicarbonitrile
PubChem CID853691
Molecular FormulaC14H8N2O
Molecular Weight220.23 g/mol
Exact Mass220.06
IUPAC Name3-phenoxybenzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(Oc2ccccc2)c1C#N
InChIInChI=1S/C14H8N2O/c15-9-11-5-4-8-14(13(11)10-16)17-12-6-2-1-3-7-12/h1-8H
InChIKeyXTWFKMOELYYKGC-UHFFFAOYSA-N
XLogP3.22
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Benzyloxybenzonitrile
CID 561371
AN-2898
CID 24806574
Benzeneacetonitrile, alpha-hydroxy-3-phenoxy-, (alphaS)-
CID 93218
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'-(octyloxy)-
CID 104173
(1,1'-Biphenyl)-4-carbonitrile, 4'-(hexyloxy)-
CID 162465
4-Phenoxyphthalonitrile
CID 371800
(3-Methoxyphenyl)acetonitrile
CID 88310
(2-Methoxybenzylidene)malononitrile
CID 17813

Frequently Asked Questions

What is the IUPAC name of 3-phenoxybenzene-1,2-dicarbonitrile?
The IUPAC name of 3-phenoxybenzene-1,2-dicarbonitrile (CID 853691) is 3-phenoxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-phenoxybenzene-1,2-dicarbonitrile?
The canonical SMILES for 3-phenoxybenzene-1,2-dicarbonitrile is N#Cc1cccc(Oc2ccccc2)c1C#N.
What is the InChIKey of 3-phenoxybenzene-1,2-dicarbonitrile?
The InChIKey is XTWFKMOELYYKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O/c15-9-11-5-4-8-14(13(11)10-16)17-12-6-2-1-3-7-12/h1-8H.
What are the key properties of 3-phenoxybenzene-1,2-dicarbonitrile?
3-phenoxybenzene-1,2-dicarbonitrile has a molecular weight of 220.23 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 853691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).