2-(2-iodophenoxy)-5-nitrobenzonitrile

C13H7IN2O3 — CID 47280369

IUPAC2-(2-iodophenoxy)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1ccccc1I
InChIInChI=1S/C13H7IN2O3/c14-11-3-1-2-4-13(11)19-12-6-5-10(16(17)18)7-9(12)8-15/h1-7H
InChIKeyZMZNTRBUDWSFPY-UHFFFAOYSA-N
MW366.11 g/mol
LogP3.86
Rot. Bonds3

About 2-(2-iodophenoxy)-5-nitrobenzonitrile

2-(2-iodophenoxy)-5-nitrobenzonitrile (PubChem CID 47280369) has the molecular formula C13H7IN2O3 and a molecular weight of 366.11 g/mol. Its IUPAC name is 2-(2-iodophenoxy)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(2-iodophenoxy)-5-nitrobenzonitrile
PubChem CID47280369
Molecular FormulaC13H7IN2O3
Molecular Weight366.11 g/mol
Exact Mass365.95
IUPAC Name2-(2-iodophenoxy)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1ccccc1I
InChIInChI=1S/C13H7IN2O3/c14-11-3-1-2-4-13(11)19-12-6-5-10(16(17)18)7-9(12)8-15/h1-7H
InChIKeyZMZNTRBUDWSFPY-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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Related Compounds

2-[4-chloro-2-(2-cyano-4-nitrophenoxy)phenoxy]-5-nitrobenzonitrile
CID 74762646
2-(2,3-dichlorophenoxy)-5-nitrobenzonitrile
CID 514836
2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile
CID 4269103
5-nitro-2-(2,4,5-trichlorophenoxy)benzonitrile
CID 2686879
5-(2-iodophenoxy)-2-nitrobenzonitrile
CID 115500025
4-(2-cyano-4-nitrophenoxy)-3-fluorobenzonitrile
CID 103792103
2-(4-anilinophenoxy)-5-nitrobenzonitrile
CID 18280891
5-fluoro-2-(2-nitrophenoxy)benzonitrile
CID 63668372
5-chloro-2-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 62493404
2-(3-formylphenoxy)-5-nitrobenzonitrile
CID 9281359
2-dibenzofuran-2-yloxy-5-nitrobenzonitrile
CID 4280555
2-(3-methoxy-5-methylphenoxy)-5-nitrobenzonitrile
CID 143108304

Frequently Asked Questions

What is the IUPAC name of 2-(2-iodophenoxy)-5-nitrobenzonitrile?
The IUPAC name of 2-(2-iodophenoxy)-5-nitrobenzonitrile (CID 47280369) is 2-(2-iodophenoxy)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(2-iodophenoxy)-5-nitrobenzonitrile?
The canonical SMILES for 2-(2-iodophenoxy)-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1Oc1ccccc1I.
What is the InChIKey of 2-(2-iodophenoxy)-5-nitrobenzonitrile?
The InChIKey is ZMZNTRBUDWSFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7IN2O3/c14-11-3-1-2-4-13(11)19-12-6-5-10(16(17)18)7-9(12)8-15/h1-7H.
What are the key properties of 2-(2-iodophenoxy)-5-nitrobenzonitrile?
2-(2-iodophenoxy)-5-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 2-(2-iodophenoxy)-5-nitrobenzonitrile is sourced from PubChem (CID 47280369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).