3-iodo-4-(4-methoxyphenoxy)benzonitrile

C14H10INO2 — CID 134929807

IUPAC3-iodo-4-(4-methoxyphenoxy)benzonitrile
SMILESCOc1ccc(Oc2ccc(C#N)cc2I)cc1
InChIInChI=1S/C14H10INO2/c1-17-11-3-5-12(6-4-11)18-14-7-2-10(9-16)8-13(14)15/h2-8H,1H3
InChIKeyQEWGIOCNOXYFTE-UHFFFAOYSA-N
MW351.14 g/mol
LogP3.96
Rot. Bonds3

About 3-iodo-4-(4-methoxyphenoxy)benzonitrile

3-iodo-4-(4-methoxyphenoxy)benzonitrile (PubChem CID 134929807) has the molecular formula C14H10INO2 and a molecular weight of 351.14 g/mol. Its IUPAC name is 3-iodo-4-(4-methoxyphenoxy)benzonitrile.

Molecular Properties

Compound Name3-iodo-4-(4-methoxyphenoxy)benzonitrile
PubChem CID134929807
Molecular FormulaC14H10INO2
Molecular Weight351.14 g/mol
Exact Mass350.98
IUPAC Name3-iodo-4-(4-methoxyphenoxy)benzonitrile
SMILESCOc1ccc(Oc2ccc(C#N)cc2I)cc1
InChIInChI=1S/C14H10INO2/c1-17-11-3-5-12(6-4-11)18-14-7-2-10(9-16)8-13(14)15/h2-8H,1H3
InChIKeyQEWGIOCNOXYFTE-UHFFFAOYSA-N
XLogP3.96
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.14
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy(13C)benzonitrile
CID 175991125
3-chloro-4-(4-iodophenoxy)benzonitrile
CID 55221862
2-iodo-1-(4-methoxyphenoxy)-4-(trifluoromethyl)benzene
CID 134929204
4-[4-methoxy-2-(trifluoromethyl)phenoxy]benzonitrile
CID 66790483
3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 4808212
4-[4-(1-hydroxyethyl)phenoxy]-3-methoxybenzonitrile
CID 43506373
4-(3-methoxyphenoxy)benzonitrile
CID 15643687
5-(4-cyano-2-methoxyphenoxy)pyridine-2-carbonitrile
CID 115487862
4-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzonitrile
CID 167726448
4-(2-iodophenoxy)-3-methylbenzonitrile
CID 55219826
4-(2-amino-4-methoxyphenoxy)-3-bromobenzonitrile
CID 82809083
4-(3-amino-4-methoxyphenoxy)-3-bromobenzonitrile
CID 103202022

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-(4-methoxyphenoxy)benzonitrile?
The IUPAC name of 3-iodo-4-(4-methoxyphenoxy)benzonitrile (CID 134929807) is 3-iodo-4-(4-methoxyphenoxy)benzonitrile.
What is the SMILES notation for 3-iodo-4-(4-methoxyphenoxy)benzonitrile?
The canonical SMILES for 3-iodo-4-(4-methoxyphenoxy)benzonitrile is COc1ccc(Oc2ccc(C#N)cc2I)cc1.
What is the InChIKey of 3-iodo-4-(4-methoxyphenoxy)benzonitrile?
The InChIKey is QEWGIOCNOXYFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10INO2/c1-17-11-3-5-12(6-4-11)18-14-7-2-10(9-16)8-13(14)15/h2-8H,1H3.
What are the key properties of 3-iodo-4-(4-methoxyphenoxy)benzonitrile?
3-iodo-4-(4-methoxyphenoxy)benzonitrile has a molecular weight of 351.14 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-(4-methoxyphenoxy)benzonitrile is sourced from PubChem (CID 134929807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).