2-(2,3,4-triiodophenyl)acetonitrile

C8H4I3N — CID 141468614

IUPAC2-(2,3,4-triiodophenyl)acetonitrile
SMILESN#CCc1ccc(I)c(I)c1I
InChIInChI=1S/C8H4I3N/c9-6-2-1-5(3-4-12)7(10)8(6)11/h1-2H,3H2
InChIKeyDBFPMOPGWMBQMA-UHFFFAOYSA-N
MW494.84 g/mol
LogP3.57
Rot. Bonds1

About 2-(2,3,4-triiodophenyl)acetonitrile

2-(2,3,4-triiodophenyl)acetonitrile (PubChem CID 141468614) has the molecular formula C8H4I3N and a molecular weight of 494.84 g/mol. Its IUPAC name is 2-(2,3,4-triiodophenyl)acetonitrile.

Molecular Properties

Compound Name2-(2,3,4-triiodophenyl)acetonitrile
PubChem CID141468614
Molecular FormulaC8H4I3N
Molecular Weight494.84 g/mol
Exact Mass494.75
IUPAC Name2-(2,3,4-triiodophenyl)acetonitrile
SMILESN#CCc1ccc(I)c(I)c1I
InChIInChI=1S/C8H4I3N/c9-6-2-1-5(3-4-12)7(10)8(6)11/h1-2H,3H2
InChIKeyDBFPMOPGWMBQMA-UHFFFAOYSA-N
XLogP3.57
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.84
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydroxy-2-iodophenyl)acetonitrile
CID 15133321
2-(7-iodo-2-sulfanyl-1-benzothiophen-4-yl)acetonitrile
CID 130987100
2-(4-iodo-2-methylphenyl)acetonitrile
CID 91883703
2-[6-iodo-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 131054376
2-[2-chloro-3-(cyanomethyl)phenyl]acetonitrile
CID 56997307
2-(4-iodo-2-methoxyphenyl)acetonitrile
CID 91883503
2-(3-iodo-7-sulfanyl-1-benzothiophen-6-yl)acetonitrile
CID 130941182
3-(2,3,4-triiodophenyl)propane-1,2-diol
CID 18362181
2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 130849546
3-[2-(cyanomethyl)phenyl]propanenitrile
CID 55267785
2-(3-iodophenyl)acetonitrile
CID 2759368
2-[2-iodo-5-(3-methylbutanoyl)phenyl]acetonitrile
CID 139698110

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4-triiodophenyl)acetonitrile?
The IUPAC name of 2-(2,3,4-triiodophenyl)acetonitrile (CID 141468614) is 2-(2,3,4-triiodophenyl)acetonitrile.
What is the SMILES notation for 2-(2,3,4-triiodophenyl)acetonitrile?
The canonical SMILES for 2-(2,3,4-triiodophenyl)acetonitrile is N#CCc1ccc(I)c(I)c1I.
What is the InChIKey of 2-(2,3,4-triiodophenyl)acetonitrile?
The InChIKey is DBFPMOPGWMBQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4I3N/c9-6-2-1-5(3-4-12)7(10)8(6)11/h1-2H,3H2.
What are the key properties of 2-(2,3,4-triiodophenyl)acetonitrile?
2-(2,3,4-triiodophenyl)acetonitrile has a molecular weight of 494.84 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4-triiodophenyl)acetonitrile is sourced from PubChem (CID 141468614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).