4-(4-iodophenoxy)-3-nitrobenzonitrile

C13H7IN2O3 — CID 1336664

IUPAC4-(4-iodophenoxy)-3-nitrobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(I)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7IN2O3/c14-10-2-4-11(5-3-10)19-13-6-1-9(8-15)7-12(13)16(17)18/h1-7H
InChIKeyVNOYTYSKQVOZAB-UHFFFAOYSA-N
MW366.11 g/mol
LogP3.86
Rot. Bonds3

About 4-(4-iodophenoxy)-3-nitrobenzonitrile

4-(4-iodophenoxy)-3-nitrobenzonitrile (PubChem CID 1336664) has the molecular formula C13H7IN2O3 and a molecular weight of 366.11 g/mol. Its IUPAC name is 4-(4-iodophenoxy)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(4-iodophenoxy)-3-nitrobenzonitrile
PubChem CID1336664
Molecular FormulaC13H7IN2O3
Molecular Weight366.11 g/mol
Exact Mass365.95
IUPAC Name4-(4-iodophenoxy)-3-nitrobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(I)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7IN2O3/c14-10-2-4-11(5-3-10)19-13-6-1-9(8-15)7-12(13)16(17)18/h1-7H
InChIKeyVNOYTYSKQVOZAB-UHFFFAOYSA-N
XLogP3.86
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.11
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-iodophenoxy)-3-nitrobenzonitrile?
The IUPAC name of 4-(4-iodophenoxy)-3-nitrobenzonitrile (CID 1336664) is 4-(4-iodophenoxy)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(4-iodophenoxy)-3-nitrobenzonitrile?
The canonical SMILES for 4-(4-iodophenoxy)-3-nitrobenzonitrile is N#Cc1ccc(Oc2ccc(I)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-iodophenoxy)-3-nitrobenzonitrile?
The InChIKey is VNOYTYSKQVOZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7IN2O3/c14-10-2-4-11(5-3-10)19-13-6-1-9(8-15)7-12(13)16(17)18/h1-7H.
What are the key properties of 4-(4-iodophenoxy)-3-nitrobenzonitrile?
4-(4-iodophenoxy)-3-nitrobenzonitrile has a molecular weight of 366.11 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodophenoxy)-3-nitrobenzonitrile is sourced from PubChem (CID 1336664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).