2-(3,4-dihydroxy-5-iodophenyl)acetonitrile

C8H6INO2 — CID 15133322

IUPAC2-(3,4-dihydroxy-5-iodophenyl)acetonitrile
SMILESN#CCc1cc(O)c(O)c(I)c1
InChIInChI=1S/C8H6INO2/c9-6-3-5(1-2-10)4-7(11)8(6)12/h3-4,11-12H,1H2
InChIKeyTWGVWGLAAMWVCU-UHFFFAOYSA-N
MW275.05 g/mol
LogP1.77
Rot. Bonds1

About 2-(3,4-dihydroxy-5-iodophenyl)acetonitrile

2-(3,4-dihydroxy-5-iodophenyl)acetonitrile (PubChem CID 15133322) has the molecular formula C8H6INO2 and a molecular weight of 275.05 g/mol. Its IUPAC name is 2-(3,4-dihydroxy-5-iodophenyl)acetonitrile.

Molecular Properties

Compound Name2-(3,4-dihydroxy-5-iodophenyl)acetonitrile
PubChem CID15133322
Molecular FormulaC8H6INO2
Molecular Weight275.05 g/mol
Exact Mass274.94
IUPAC Name2-(3,4-dihydroxy-5-iodophenyl)acetonitrile
SMILESN#CCc1cc(O)c(O)c(I)c1
InChIInChI=1S/C8H6INO2/c9-6-3-5(1-2-10)4-7(11)8(6)12/h3-4,11-12H,1H2
InChIKeyTWGVWGLAAMWVCU-UHFFFAOYSA-N
XLogP1.77
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.05
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxy-5-iodophenyl)acetonitrile?
The IUPAC name of 2-(3,4-dihydroxy-5-iodophenyl)acetonitrile (CID 15133322) is 2-(3,4-dihydroxy-5-iodophenyl)acetonitrile.
What is the SMILES notation for 2-(3,4-dihydroxy-5-iodophenyl)acetonitrile?
The canonical SMILES for 2-(3,4-dihydroxy-5-iodophenyl)acetonitrile is N#CCc1cc(O)c(O)c(I)c1.
What is the InChIKey of 2-(3,4-dihydroxy-5-iodophenyl)acetonitrile?
The InChIKey is TWGVWGLAAMWVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6INO2/c9-6-3-5(1-2-10)4-7(11)8(6)12/h3-4,11-12H,1H2.
What are the key properties of 2-(3,4-dihydroxy-5-iodophenyl)acetonitrile?
2-(3,4-dihydroxy-5-iodophenyl)acetonitrile has a molecular weight of 275.05 g/mol, XLogP of 1.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxy-5-iodophenyl)acetonitrile is sourced from PubChem (CID 15133322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).