3-chloro-4-(4-iodophenoxy)benzonitrile

C13H7ClINO — CID 55221862

IUPAC3-chloro-4-(4-iodophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(I)cc2)c(Cl)c1
InChIInChI=1S/C13H7ClINO/c14-12-7-9(8-16)1-6-13(12)17-11-4-2-10(15)3-5-11/h1-7H
InChIKeyJRBXGMNVRFIYBN-UHFFFAOYSA-N
MW355.56 g/mol
LogP4.61
Rot. Bonds2

About 3-chloro-4-(4-iodophenoxy)benzonitrile

3-chloro-4-(4-iodophenoxy)benzonitrile (PubChem CID 55221862) has the molecular formula C13H7ClINO and a molecular weight of 355.56 g/mol. Its IUPAC name is 3-chloro-4-(4-iodophenoxy)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(4-iodophenoxy)benzonitrile
PubChem CID55221862
Molecular FormulaC13H7ClINO
Molecular Weight355.56 g/mol
Exact Mass354.93
IUPAC Name3-chloro-4-(4-iodophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(I)cc2)c(Cl)c1
InChIInChI=1S/C13H7ClINO/c14-12-7-9(8-16)1-6-13(12)17-11-4-2-10(15)3-5-11/h1-7H
InChIKeyJRBXGMNVRFIYBN-UHFFFAOYSA-N
XLogP4.61
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.56
LogP ≤ 54.61
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

3-chloro-4-(3-cyanophenoxy)benzonitrile
CID 55179484
3-chloro-4-(4-propylphenoxy)benzonitrile
CID 63513963
3-chloro-4-pyridin-3-yloxybenzonitrile
CID 63088061
4-(2-chloro-4-cyanophenoxy)-3-fluorobenzonitrile
CID 107664801
3-chloro-4-(2,5-dichlorophenoxy)benzonitrile
CID 55223268
3-chloro-4-(4-cyanophenoxy)benzenesulfonamide
CID 61374077
3-iodo-4-(4-methoxyphenoxy)benzonitrile
CID 134929807
4-(4-chlorophenoxy)-3-hydroxybenzonitrile
CID 135373937
2-chloro-6-(4-iodophenoxy)benzonitrile
CID 60701773
3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile
CID 63088716
4-(4-chloro-3-iodophenoxy)benzonitrile
CID 59601645
4-(3,4-dichlorophenoxy)-3-fluorobenzonitrile
CID 54897766

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-iodophenoxy)benzonitrile?
The IUPAC name of 3-chloro-4-(4-iodophenoxy)benzonitrile (CID 55221862) is 3-chloro-4-(4-iodophenoxy)benzonitrile.
What is the SMILES notation for 3-chloro-4-(4-iodophenoxy)benzonitrile?
The canonical SMILES for 3-chloro-4-(4-iodophenoxy)benzonitrile is N#Cc1ccc(Oc2ccc(I)cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(4-iodophenoxy)benzonitrile?
The InChIKey is JRBXGMNVRFIYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClINO/c14-12-7-9(8-16)1-6-13(12)17-11-4-2-10(15)3-5-11/h1-7H.
What are the key properties of 3-chloro-4-(4-iodophenoxy)benzonitrile?
3-chloro-4-(4-iodophenoxy)benzonitrile has a molecular weight of 355.56 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-iodophenoxy)benzonitrile is sourced from PubChem (CID 55221862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).