3,4-dihydroxy-5-iodobenzonitrile

C7H4INO2 — CID 86050073

IUPAC3,4-dihydroxy-5-iodobenzonitrile
SMILESN#Cc1cc(O)c(O)c(I)c1
InChIInChI=1S/C7H4INO2/c8-5-1-4(3-9)2-6(10)7(5)11/h1-2,10-11H
InChIKeyUSPXRSVIKJMWJF-UHFFFAOYSA-N
MW261.02 g/mol
LogP1.57
Rot. Bonds

About 3,4-dihydroxy-5-iodobenzonitrile

3,4-dihydroxy-5-iodobenzonitrile (PubChem CID 86050073) has the molecular formula C7H4INO2 and a molecular weight of 261.02 g/mol. Its IUPAC name is 3,4-dihydroxy-5-iodobenzonitrile.

Molecular Properties

Compound Name3,4-dihydroxy-5-iodobenzonitrile
PubChem CID86050073
Molecular FormulaC7H4INO2
Molecular Weight261.02 g/mol
Exact Mass260.93
IUPAC Name3,4-dihydroxy-5-iodobenzonitrile
SMILESN#Cc1cc(O)c(O)c(I)c1
InChIInChI=1S/C7H4INO2/c8-5-1-4(3-9)2-6(10)7(5)11/h1-2,10-11H
InChIKeyUSPXRSVIKJMWJF-UHFFFAOYSA-N
XLogP1.57
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.02
LogP ≤ 51.57
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 3,4-dihydroxy-5-iodobenzonitrile?
The IUPAC name of 3,4-dihydroxy-5-iodobenzonitrile (CID 86050073) is 3,4-dihydroxy-5-iodobenzonitrile.
What is the SMILES notation for 3,4-dihydroxy-5-iodobenzonitrile?
The canonical SMILES for 3,4-dihydroxy-5-iodobenzonitrile is N#Cc1cc(O)c(O)c(I)c1.
What is the InChIKey of 3,4-dihydroxy-5-iodobenzonitrile?
The InChIKey is USPXRSVIKJMWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4INO2/c8-5-1-4(3-9)2-6(10)7(5)11/h1-2,10-11H.
What are the key properties of 3,4-dihydroxy-5-iodobenzonitrile?
3,4-dihydroxy-5-iodobenzonitrile has a molecular weight of 261.02 g/mol, XLogP of 1.57, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-5-iodobenzonitrile is sourced from PubChem (CID 86050073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).