4-(4-isocyanatophenoxy)benzonitrile

C14H8N2O2 — CID 88589638

IUPAC4-(4-isocyanatophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C14H8N2O2/c15-9-11-1-5-13(6-2-11)18-14-7-3-12(4-8-14)16-10-17/h1-8H
InChIKeyXFZTUPGKAITVGR-UHFFFAOYSA-N
MW236.23 g/mol
LogP3.32
Rot. Bonds3

About 4-(4-isocyanatophenoxy)benzonitrile

4-(4-isocyanatophenoxy)benzonitrile (PubChem CID 88589638) has the molecular formula C14H8N2O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is 4-(4-isocyanatophenoxy)benzonitrile.

Molecular Properties

Compound Name4-(4-isocyanatophenoxy)benzonitrile
PubChem CID88589638
Molecular FormulaC14H8N2O2
Molecular Weight236.23 g/mol
Exact Mass236.06
IUPAC Name4-(4-isocyanatophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C14H8N2O2/c15-9-11-1-5-13(6-2-11)18-14-7-3-12(4-8-14)16-10-17/h1-8H
InChIKeyXFZTUPGKAITVGR-UHFFFAOYSA-N
XLogP3.32
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-(4-isocyanatophenoxy)-N-methoxyaniline
CID 118516835
3-(4-isocyanatophenoxy)aniline
CID 169296834
argon;4-(4-chlorophenoxy)benzonitrile
CID 158538207
tris(4-isocyanatophenyl) phosphate
CID 2784443
1-isocyanato-4-prop-2-enoxybenzene
CID 11137637
4-(3-formylphenoxy)benzonitrile
CID 13238540
3-isocyanatobenzonitrile
CID 2733315
4-[4-(methylamino)phenoxy]benzonitrile
CID 15622757
[4-(4-cyanophenoxy)phenyl]boronic acid
CID 23642221
4-(3-fluoro-5-formylphenoxy)benzonitrile
CID 104881312
azane;benzene-1,4-dicarbonitrile
CID 174336566
1-[2-ethyl-2-[(4-isocyanatophenoxy)methyl]butoxy]-4-isocyanatobenzene
CID 19860672

Frequently Asked Questions

What is the IUPAC name of 4-(4-isocyanatophenoxy)benzonitrile?
The IUPAC name of 4-(4-isocyanatophenoxy)benzonitrile (CID 88589638) is 4-(4-isocyanatophenoxy)benzonitrile.
What is the SMILES notation for 4-(4-isocyanatophenoxy)benzonitrile?
The canonical SMILES for 4-(4-isocyanatophenoxy)benzonitrile is N#Cc1ccc(Oc2ccc(N=C=O)cc2)cc1.
What is the InChIKey of 4-(4-isocyanatophenoxy)benzonitrile?
The InChIKey is XFZTUPGKAITVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O2/c15-9-11-1-5-13(6-2-11)18-14-7-3-12(4-8-14)16-10-17/h1-8H.
What are the key properties of 4-(4-isocyanatophenoxy)benzonitrile?
4-(4-isocyanatophenoxy)benzonitrile has a molecular weight of 236.23 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-isocyanatophenoxy)benzonitrile is sourced from PubChem (CID 88589638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).