3,5-diiodo-4-(octoxymethoxy)benzonitrile

C16H21I2NO2 — CID 154212116

IUPAC3,5-diiodo-4-(octoxymethoxy)benzonitrile
SMILESCCCCCCCCOCOc1c(I)cc(C#N)cc1I
InChIInChI=1S/C16H21I2NO2/c1-2-3-4-5-6-7-8-20-12-21-16-14(17)9-13(11-19)10-15(16)18/h9-10H,2-8,12H2,1H3
InChIKeyAYAMBWUNKGQKAM-UHFFFAOYSA-N
MW513.16 g/mol
LogP5.48
Rot. Bonds10

About 3,5-diiodo-4-(octoxymethoxy)benzonitrile

3,5-diiodo-4-(octoxymethoxy)benzonitrile (PubChem CID 154212116) has the molecular formula C16H21I2NO2 and a molecular weight of 513.16 g/mol. Its IUPAC name is 3,5-diiodo-4-(octoxymethoxy)benzonitrile.

Molecular Properties

Compound Name3,5-diiodo-4-(octoxymethoxy)benzonitrile
PubChem CID154212116
Molecular FormulaC16H21I2NO2
Molecular Weight513.16 g/mol
Exact Mass512.97
IUPAC Name3,5-diiodo-4-(octoxymethoxy)benzonitrile
SMILESCCCCCCCCOCOc1c(I)cc(C#N)cc1I
InChIInChI=1S/C16H21I2NO2/c1-2-3-4-5-6-7-8-20-12-21-16-14(17)9-13(11-19)10-15(16)18/h9-10H,2-8,12H2,1H3
InChIKeyAYAMBWUNKGQKAM-UHFFFAOYSA-N
XLogP5.48
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.16
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-dodecoxy-1,3,5-triiodobenzene
CID 139999122
2-hexoxy-1,3,5-triiodobenzene
CID 18999254
2,3-dihexoxy-1,4-diiodobenzene
CID 24814249
4-decoxybenzonitrile
CID 19021371
3-amino-5-iodo-4-[3-(2-methoxyethoxy)propoxy]benzonitrile
CID 103408891
3-amino-5-iodo-4-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103177319
6,7-didodecoxytriphenylene-2,11-dicarbonitrile
CID 101498904
2-chloro-6-heptoxypyridine-4-carbonitrile
CID 83073210
3-fluoro-5-(hydroxymethyl)benzonitrile;3-hexadecoxypropan-1-ol;sulfane
CID 167477962
3-amino-4-(3-ethylsulfonylpropoxy)-5-iodobenzonitrile
CID 65094163
hexatriacontoxymethoxybenzene
CID 21131247
nonoxymethoxybenzene
CID 151123684

Frequently Asked Questions

What is the IUPAC name of 3,5-diiodo-4-(octoxymethoxy)benzonitrile?
The IUPAC name of 3,5-diiodo-4-(octoxymethoxy)benzonitrile (CID 154212116) is 3,5-diiodo-4-(octoxymethoxy)benzonitrile.
What is the SMILES notation for 3,5-diiodo-4-(octoxymethoxy)benzonitrile?
The canonical SMILES for 3,5-diiodo-4-(octoxymethoxy)benzonitrile is CCCCCCCCOCOc1c(I)cc(C#N)cc1I.
What is the InChIKey of 3,5-diiodo-4-(octoxymethoxy)benzonitrile?
The InChIKey is AYAMBWUNKGQKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21I2NO2/c1-2-3-4-5-6-7-8-20-12-21-16-14(17)9-13(11-19)10-15(16)18/h9-10H,2-8,12H2,1H3.
What are the key properties of 3,5-diiodo-4-(octoxymethoxy)benzonitrile?
3,5-diiodo-4-(octoxymethoxy)benzonitrile has a molecular weight of 513.16 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diiodo-4-(octoxymethoxy)benzonitrile is sourced from PubChem (CID 154212116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).