3-iodo-4-[(4-iodophenyl)methoxy]-5-nitrobenzonitrile

C14H8I2N2O3 — CID 65490142

IUPAC3-iodo-4-[(4-iodophenyl)methoxy]-5-nitrobenzonitrile
SMILESN#Cc1cc(I)c(OCc2ccc(I)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H8I2N2O3/c15-11-3-1-9(2-4-11)8-21-14-12(16)5-10(7-17)6-13(14)18(19)20/h1-6H,8H2
InChIKeyDPSWONOQBUKWLE-UHFFFAOYSA-N
MW506.04 g/mol
LogP4.25
Rot. Bonds4

About 3-iodo-4-[(4-iodophenyl)methoxy]-5-nitrobenzonitrile

3-iodo-4-[(4-iodophenyl)methoxy]-5-nitrobenzonitrile (PubChem CID 65490142) has the molecular formula C14H8I2N2O3 and a molecular weight of 506.04 g/mol. Its IUPAC name is 3-iodo-4-[(4-iodophenyl)methoxy]-5-nitrobenzonitrile.

Molecular Properties

Compound Name3-iodo-4-[(4-iodophenyl)methoxy]-5-nitrobenzonitrile
PubChem CID65490142
Molecular FormulaC14H8I2N2O3
Molecular Weight506.04 g/mol
Exact Mass505.86
IUPAC Name3-iodo-4-[(4-iodophenyl)methoxy]-5-nitrobenzonitrile
SMILESN#Cc1cc(I)c(OCc2ccc(I)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H8I2N2O3/c15-11-3-1-9(2-4-11)8-21-14-12(16)5-10(7-17)6-13(14)18(19)20/h1-6H,8H2
InChIKeyDPSWONOQBUKWLE-UHFFFAOYSA-N
XLogP4.25
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.04
LogP ≤ 54.25
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

4-[2-(azetidin-3-yl)ethoxy]-3-iodo-5-nitrobenzonitrile
CID 107391696
4-[2-(aminomethyl)prop-2-enoxy]-3-iodo-5-nitrobenzonitrile
CID 103067122
4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzonitrile
CID 65477803
4-(3-cyanophenoxy)-3-iodo-5-nitrobenzonitrile
CID 102818065
4-[2-(1,3-dioxan-2-yl)ethoxy]-3-iodo-5-nitrobenzonitrile
CID 66472748
4-[3-(ethylamino)-2-hydroxy-2-methylpropoxy]-3-iodo-5-nitrobenzonitrile
CID 66334744
4-[[4-(hydroxymethyl)phenyl]methoxy]-3-nitrobenzonitrile
CID 115969402
3-iodo-5-nitro-4-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
CID 94401559
3-iodo-4-[1-(methylamino)propan-2-yloxy]-5-nitrobenzonitrile
CID 106840015
4-[(4-iodophenoxy)methyl]benzonitrile
CID 7694615
2-(4-cyano-2-iodo-6-nitrophenoxy)butanamide
CID 55130461
3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzonitrile
CID 91685887

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-[(4-iodophenyl)methoxy]-5-nitrobenzonitrile?
The IUPAC name of 3-iodo-4-[(4-iodophenyl)methoxy]-5-nitrobenzonitrile (CID 65490142) is 3-iodo-4-[(4-iodophenyl)methoxy]-5-nitrobenzonitrile.
What is the SMILES notation for 3-iodo-4-[(4-iodophenyl)methoxy]-5-nitrobenzonitrile?
The canonical SMILES for 3-iodo-4-[(4-iodophenyl)methoxy]-5-nitrobenzonitrile is N#Cc1cc(I)c(OCc2ccc(I)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-iodo-4-[(4-iodophenyl)methoxy]-5-nitrobenzonitrile?
The InChIKey is DPSWONOQBUKWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8I2N2O3/c15-11-3-1-9(2-4-11)8-21-14-12(16)5-10(7-17)6-13(14)18(19)20/h1-6H,8H2.
What are the key properties of 3-iodo-4-[(4-iodophenyl)methoxy]-5-nitrobenzonitrile?
3-iodo-4-[(4-iodophenyl)methoxy]-5-nitrobenzonitrile has a molecular weight of 506.04 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-[(4-iodophenyl)methoxy]-5-nitrobenzonitrile is sourced from PubChem (CID 65490142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).