4-(3-iodophenoxy)benzonitrile

C13H8INO — CID 43137980

IUPAC4-(3-iodophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2cccc(I)c2)cc1
InChIInChI=1S/C13H8INO/c14-11-2-1-3-13(8-11)16-12-6-4-10(9-15)5-7-12/h1-8H
InChIKeyQDALMXZIKJEVHU-UHFFFAOYSA-N
MW321.12 g/mol
LogP3.96
Rot. Bonds2

About 4-(3-iodophenoxy)benzonitrile

4-(3-iodophenoxy)benzonitrile (PubChem CID 43137980) has the molecular formula C13H8INO and a molecular weight of 321.12 g/mol. Its IUPAC name is 4-(3-iodophenoxy)benzonitrile.

Molecular Properties

Compound Name4-(3-iodophenoxy)benzonitrile
PubChem CID43137980
Molecular FormulaC13H8INO
Molecular Weight321.12 g/mol
Exact Mass320.97
IUPAC Name4-(3-iodophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2cccc(I)c2)cc1
InChIInChI=1S/C13H8INO/c14-11-2-1-3-13(8-11)16-12-6-4-10(9-15)5-7-12/h1-8H
InChIKeyQDALMXZIKJEVHU-UHFFFAOYSA-N
XLogP3.96
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.12
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-iodo-3-[3-[4-(3-iodophenoxy)phenoxy]phenoxy]benzene
CID 22494556
4-(3-methoxyphenoxy)benzonitrile
CID 15643687
4-(3-formylphenoxy)benzonitrile
CID 13238540
4-(4-chloro-3-iodophenoxy)benzonitrile
CID 59601645
4-[3-[[3-(4-cyanophenoxy)anilino]sulfanylamino]phenoxy]benzonitrile
CID 126674701
3-(3-iodophenoxy)-4-nitrobenzonitrile
CID 104713247
1-iodo-4-[3-[4-(4-iodophenoxy)phenoxy]phenoxy]benzene
CID 22494478
4-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile
CID 165180431
2-(3-iodophenoxy)-4-methoxybenzonitrile
CID 81305875
1-fluoro-3-(3-iodophenoxy)benzene
CID 118960389
4-(8-methylnaphthalen-2-yl)oxybenzonitrile
CID 126674699
3-(4-formylphenoxy)benzonitrile
CID 13238539

Frequently Asked Questions

What is the IUPAC name of 4-(3-iodophenoxy)benzonitrile?
The IUPAC name of 4-(3-iodophenoxy)benzonitrile (CID 43137980) is 4-(3-iodophenoxy)benzonitrile.
What is the SMILES notation for 4-(3-iodophenoxy)benzonitrile?
The canonical SMILES for 4-(3-iodophenoxy)benzonitrile is N#Cc1ccc(Oc2cccc(I)c2)cc1.
What is the InChIKey of 4-(3-iodophenoxy)benzonitrile?
The InChIKey is QDALMXZIKJEVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8INO/c14-11-2-1-3-13(8-11)16-12-6-4-10(9-15)5-7-12/h1-8H.
What are the key properties of 4-(3-iodophenoxy)benzonitrile?
4-(3-iodophenoxy)benzonitrile has a molecular weight of 321.12 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-iodophenoxy)benzonitrile is sourced from PubChem (CID 43137980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).