3,5-dibromo-4-hydroxybenzonitrile;4-hydroxy-3,5-diiodobenzonitrile

C14H6Br2I2N2O2 — CID 6454748

IUPAC3,5-dibromo-4-hydroxybenzonitrile;4-hydroxy-3,5-diiodobenzonitrile
SMILESN#Cc1cc(Br)c(O)c(Br)c1.N#Cc1cc(I)c(O)c(I)c1
InChIInChI=1S/C7H3Br2NO.C7H3I2NO/c2*8-5-1-4(3-10)2-6(9)7(5)11/h2*1-2,11H
InChIKeyAXWIHNFSZXSUPB-UHFFFAOYSA-N
MW647.83 g/mol
LogP5.26
Rot. Bonds

About 3,5-dibromo-4-hydroxybenzonitrile;4-hydroxy-3,5-diiodobenzonitrile

3,5-dibromo-4-hydroxybenzonitrile;4-hydroxy-3,5-diiodobenzonitrile (PubChem CID 6454748) has the molecular formula C14H6Br2I2N2O2 and a molecular weight of 647.83 g/mol. Its IUPAC name is 3,5-dibromo-4-hydroxybenzonitrile;4-hydroxy-3,5-diiodobenzonitrile.

Molecular Properties

Compound Name3,5-dibromo-4-hydroxybenzonitrile;4-hydroxy-3,5-diiodobenzonitrile
PubChem CID6454748
Molecular FormulaC14H6Br2I2N2O2
Molecular Weight647.83 g/mol
Exact Mass645.69
IUPAC Name3,5-dibromo-4-hydroxybenzonitrile;4-hydroxy-3,5-diiodobenzonitrile
SMILESN#Cc1cc(Br)c(O)c(Br)c1.N#Cc1cc(I)c(O)c(I)c1
InChIInChI=1S/C7H3Br2NO.C7H3I2NO/c2*8-5-1-4(3-10)2-6(9)7(5)11/h2*1-2,11H
InChIKeyAXWIHNFSZXSUPB-UHFFFAOYSA-N
XLogP5.26
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.83
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-hydroxybenzonitrile;4-hydroxy-3,5-diiodobenzonitrile?
The IUPAC name of 3,5-dibromo-4-hydroxybenzonitrile;4-hydroxy-3,5-diiodobenzonitrile (CID 6454748) is 3,5-dibromo-4-hydroxybenzonitrile;4-hydroxy-3,5-diiodobenzonitrile.
What is the SMILES notation for 3,5-dibromo-4-hydroxybenzonitrile;4-hydroxy-3,5-diiodobenzonitrile?
The canonical SMILES for 3,5-dibromo-4-hydroxybenzonitrile;4-hydroxy-3,5-diiodobenzonitrile is N#Cc1cc(Br)c(O)c(Br)c1.N#Cc1cc(I)c(O)c(I)c1.
What is the InChIKey of 3,5-dibromo-4-hydroxybenzonitrile;4-hydroxy-3,5-diiodobenzonitrile?
The InChIKey is AXWIHNFSZXSUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Br2NO.C7H3I2NO/c2*8-5-1-4(3-10)2-6(9)7(5)11/h2*1-2,11H.
What are the key properties of 3,5-dibromo-4-hydroxybenzonitrile;4-hydroxy-3,5-diiodobenzonitrile?
3,5-dibromo-4-hydroxybenzonitrile;4-hydroxy-3,5-diiodobenzonitrile has a molecular weight of 647.83 g/mol, XLogP of 5.26, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-hydroxybenzonitrile;4-hydroxy-3,5-diiodobenzonitrile is sourced from PubChem (CID 6454748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).