2,3,4,6-tetrahydroxy-5-iodobenzonitrile

C7H4INO4 — CID 166806847

IUPAC2,3,4,6-tetrahydroxy-5-iodobenzonitrile
SMILESN#Cc1c(O)c(O)c(O)c(I)c1O
InChIInChI=1S/C7H4INO4/c8-3-4(10)2(1-9)5(11)7(13)6(3)12/h10-13H
InChIKeySTHDRDCEMMSWDY-UHFFFAOYSA-N
MW293.02 g/mol
LogP0.99
Rot. Bonds

About 2,3,4,6-tetrahydroxy-5-iodobenzonitrile

2,3,4,6-tetrahydroxy-5-iodobenzonitrile (PubChem CID 166806847) has the molecular formula C7H4INO4 and a molecular weight of 293.02 g/mol. Its IUPAC name is 2,3,4,6-tetrahydroxy-5-iodobenzonitrile.

Molecular Properties

Compound Name2,3,4,6-tetrahydroxy-5-iodobenzonitrile
PubChem CID166806847
Molecular FormulaC7H4INO4
Molecular Weight293.02 g/mol
Exact Mass292.92
IUPAC Name2,3,4,6-tetrahydroxy-5-iodobenzonitrile
SMILESN#Cc1c(O)c(O)c(O)c(I)c1O
InChIInChI=1S/C7H4INO4/c8-3-4(10)2(1-9)5(11)7(13)6(3)12/h10-13H
InChIKeySTHDRDCEMMSWDY-UHFFFAOYSA-N
XLogP0.99
TPSA104.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.02
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,6-tetrahydroxy-5-iodobenzonitrile?
The IUPAC name of 2,3,4,6-tetrahydroxy-5-iodobenzonitrile (CID 166806847) is 2,3,4,6-tetrahydroxy-5-iodobenzonitrile.
What is the SMILES notation for 2,3,4,6-tetrahydroxy-5-iodobenzonitrile?
The canonical SMILES for 2,3,4,6-tetrahydroxy-5-iodobenzonitrile is N#Cc1c(O)c(O)c(O)c(I)c1O.
What is the InChIKey of 2,3,4,6-tetrahydroxy-5-iodobenzonitrile?
The InChIKey is STHDRDCEMMSWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4INO4/c8-3-4(10)2(1-9)5(11)7(13)6(3)12/h10-13H.
What are the key properties of 2,3,4,6-tetrahydroxy-5-iodobenzonitrile?
2,3,4,6-tetrahydroxy-5-iodobenzonitrile has a molecular weight of 293.02 g/mol, XLogP of 0.99, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6-tetrahydroxy-5-iodobenzonitrile is sourced from PubChem (CID 166806847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).