2,4,5-trihydroxy-3,6-diiodobenzonitrile

C7H3I2NO3 — CID 166806844

IUPAC2,4,5-trihydroxy-3,6-diiodobenzonitrile
SMILESN#Cc1c(O)c(I)c(O)c(O)c1I
InChIInChI=1S/C7H3I2NO3/c8-3-2(1-10)5(11)4(9)7(13)6(3)12/h11-13H
InChIKeyUMEHUHUNHHYAPE-UHFFFAOYSA-N
MW402.91 g/mol
LogP1.88
Rot. Bonds

About 2,4,5-trihydroxy-3,6-diiodobenzonitrile

2,4,5-trihydroxy-3,6-diiodobenzonitrile (PubChem CID 166806844) has the molecular formula C7H3I2NO3 and a molecular weight of 402.91 g/mol. Its IUPAC name is 2,4,5-trihydroxy-3,6-diiodobenzonitrile.

Molecular Properties

Compound Name2,4,5-trihydroxy-3,6-diiodobenzonitrile
PubChem CID166806844
Molecular FormulaC7H3I2NO3
Molecular Weight402.91 g/mol
Exact Mass402.82
IUPAC Name2,4,5-trihydroxy-3,6-diiodobenzonitrile
SMILESN#Cc1c(O)c(I)c(O)c(O)c1I
InChIInChI=1S/C7H3I2NO3/c8-3-2(1-10)5(11)4(9)7(13)6(3)12/h11-13H
InChIKeyUMEHUHUNHHYAPE-UHFFFAOYSA-N
XLogP1.88
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2,4,5-trihydroxy-3,6-diiodobenzonitrile?
The IUPAC name of 2,4,5-trihydroxy-3,6-diiodobenzonitrile (CID 166806844) is 2,4,5-trihydroxy-3,6-diiodobenzonitrile.
What is the SMILES notation for 2,4,5-trihydroxy-3,6-diiodobenzonitrile?
The canonical SMILES for 2,4,5-trihydroxy-3,6-diiodobenzonitrile is N#Cc1c(O)c(I)c(O)c(O)c1I.
What is the InChIKey of 2,4,5-trihydroxy-3,6-diiodobenzonitrile?
The InChIKey is UMEHUHUNHHYAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3I2NO3/c8-3-2(1-10)5(11)4(9)7(13)6(3)12/h11-13H.
What are the key properties of 2,4,5-trihydroxy-3,6-diiodobenzonitrile?
2,4,5-trihydroxy-3,6-diiodobenzonitrile has a molecular weight of 402.91 g/mol, XLogP of 1.88, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trihydroxy-3,6-diiodobenzonitrile is sourced from PubChem (CID 166806844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).