1,4-diiodo-2-methoxy-5-methylbenzene;2-(2,5-diiodo-4-methylphenoxy)acetonitrile

C17H15I4NO2 — CID 158897966

IUPAC1,4-diiodo-2-methoxy-5-methylbenzene;2-(2,5-diiodo-4-methylphenoxy)acetonitrile
SMILESCOc1cc(I)c(C)cc1I.Cc1cc(I)c(OCC#N)cc1I
InChIInChI=1S/C9H7I2NO.C8H8I2O/c1-6-4-8(11)9(5-7(6)10)13-3-2-12;1-5-3-7(10)8(11-2)4-6(5)9/h4-5H,3H2,1H3;3-4H,1-2H3
InChIKeyJFBQCJPONQLLDL-UHFFFAOYSA-N
MW772.93 g/mol
LogP6.32
Rot. Bonds3

About 1,4-diiodo-2-methoxy-5-methylbenzene;2-(2,5-diiodo-4-methylphenoxy)acetonitrile

1,4-diiodo-2-methoxy-5-methylbenzene;2-(2,5-diiodo-4-methylphenoxy)acetonitrile (PubChem CID 158897966) has the molecular formula C17H15I4NO2 and a molecular weight of 772.93 g/mol. Its IUPAC name is 1,4-diiodo-2-methoxy-5-methylbenzene;2-(2,5-diiodo-4-methylphenoxy)acetonitrile.

Molecular Properties

Compound Name1,4-diiodo-2-methoxy-5-methylbenzene;2-(2,5-diiodo-4-methylphenoxy)acetonitrile
PubChem CID158897966
Molecular FormulaC17H15I4NO2
Molecular Weight772.93 g/mol
Exact Mass772.73
IUPAC Name1,4-diiodo-2-methoxy-5-methylbenzene;2-(2,5-diiodo-4-methylphenoxy)acetonitrile
SMILESCOc1cc(I)c(C)cc1I.Cc1cc(I)c(OCC#N)cc1I
InChIInChI=1S/C9H7I2NO.C8H8I2O/c1-6-4-8(11)9(5-7(6)10)13-3-2-12;1-5-3-7(10)8(11-2)4-6(5)9/h4-5H,3H2,1H3;3-4H,1-2H3
InChIKeyJFBQCJPONQLLDL-UHFFFAOYSA-N
XLogP6.32
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.93
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1,4-diiodo-2-methoxy-5-methylbenzene;2-(2,5-diiodo-4-methylphenoxy)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-iodo-4-methoxy-2-propan-2-ylphenol;2-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;methane
CID 158050568
2-(5-iodo-2-methylphenoxy)acetonitrile
CID 130741781
1-decoxy-2,5-diiodo-4-methylbenzene
CID 70847415
2-[4-(bromomethyl)-2,6-dimethoxyphenoxy]acetonitrile
CID 43516832
4-iodo-5-methoxy-2-methylphenol
CID 166815772
2-(5-amino-2-methylphenoxy)acetonitrile
CID 43520229
2-(4-bromo-3,5-dimethylphenoxy)acetonitrile
CID 22688454
(3,4-dimethylphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 9097158
2-[2-(bromomethyl)-6-methoxyphenoxy]acetonitrile
CID 43471913
1-chloro-5-iodo-4-methoxy-2-methylbenzene
CID 68934334
1-chloro-5-iodo-2-methoxy-4-methylbenzene
CID 70931532
(E)-3-[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]prop-2-enoic acid
CID 19617541

Frequently Asked Questions

What is the IUPAC name of 1,4-diiodo-2-methoxy-5-methylbenzene;2-(2,5-diiodo-4-methylphenoxy)acetonitrile?
The IUPAC name of 1,4-diiodo-2-methoxy-5-methylbenzene;2-(2,5-diiodo-4-methylphenoxy)acetonitrile (CID 158897966) is 1,4-diiodo-2-methoxy-5-methylbenzene;2-(2,5-diiodo-4-methylphenoxy)acetonitrile.
What is the SMILES notation for 1,4-diiodo-2-methoxy-5-methylbenzene;2-(2,5-diiodo-4-methylphenoxy)acetonitrile?
The canonical SMILES for 1,4-diiodo-2-methoxy-5-methylbenzene;2-(2,5-diiodo-4-methylphenoxy)acetonitrile is COc1cc(I)c(C)cc1I.Cc1cc(I)c(OCC#N)cc1I.
What is the InChIKey of 1,4-diiodo-2-methoxy-5-methylbenzene;2-(2,5-diiodo-4-methylphenoxy)acetonitrile?
The InChIKey is JFBQCJPONQLLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7I2NO.C8H8I2O/c1-6-4-8(11)9(5-7(6)10)13-3-2-12;1-5-3-7(10)8(11-2)4-6(5)9/h4-5H,3H2,1H3;3-4H,1-2H3.
What are the key properties of 1,4-diiodo-2-methoxy-5-methylbenzene;2-(2,5-diiodo-4-methylphenoxy)acetonitrile?
1,4-diiodo-2-methoxy-5-methylbenzene;2-(2,5-diiodo-4-methylphenoxy)acetonitrile has a molecular weight of 772.93 g/mol, XLogP of 6.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diiodo-2-methoxy-5-methylbenzene;2-(2,5-diiodo-4-methylphenoxy)acetonitrile is sourced from PubChem (CID 158897966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).