4-iodo-2,6-dimethylphenolate

C8H8IO- — CID 154609611

IUPAC4-iodo-2,6-dimethylphenolate
SMILESCc1cc(I)cc(C)c1[O-]
InChIInChI=1S/C8H9IO/c1-5-3-7(9)4-6(2)8(5)10/h3-4,10H,1-2H3/p-1
InChIKeyHUUNIMCCAGNBDF-UHFFFAOYSA-M
MW247.05 g/mol
LogP1.98
Rot. Bonds

About 4-iodo-2,6-dimethylphenolate

4-iodo-2,6-dimethylphenolate (PubChem CID 154609611) has the molecular formula C8H8IO- and a molecular weight of 247.05 g/mol. Its IUPAC name is 4-iodo-2,6-dimethylphenolate.

Molecular Properties

Compound Name4-iodo-2,6-dimethylphenolate
PubChem CID154609611
Molecular FormulaC8H8IO-
Molecular Weight247.05 g/mol
Exact Mass246.96
IUPAC Name4-iodo-2,6-dimethylphenolate
SMILESCc1cc(I)cc(C)c1[O-]
InChIInChI=1S/C8H9IO/c1-5-3-7(9)4-6(2)8(5)10/h3-4,10H,1-2H3/p-1
InChIKeyHUUNIMCCAGNBDF-UHFFFAOYSA-M
XLogP1.98
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.05
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

samarium(3+);tris(2,4,6-trimethylphenolate)
CID 101332383
5-iodo-1,3-dimethyl-2-nitrobenzene
CID 11311944
4-diazonio-2,6-dimethylphenolate
CID 11073572
4-(4-iodo-2,6-dimethylphenyl)-3,5-dimethylpyridine
CID 58510520
2-fluoro-5-iodo-3-methylbenzaldehyde
CID 164891132
2-fluoro-5-iodo-3-methylphenol
CID 164892490
5-iodo-N,2,3-trimethylaniline
CID 146410922
2-fluoro-5-iodo-3-methylbenzoate
CID 53249655
1-chloro-5-iodo-3-methyl-2-nitrobenzene
CID 131166880
3-iodo-1-methylnaphthalene
CID 11715949
potassium 2,6-dimethylphenolate
CID 23686125
disodium;6-iodo-3-methoxycarbonyl-8-methylquinoline-2,4-diolate
CID 168976867

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2,6-dimethylphenolate?
The IUPAC name of 4-iodo-2,6-dimethylphenolate (CID 154609611) is 4-iodo-2,6-dimethylphenolate.
What is the SMILES notation for 4-iodo-2,6-dimethylphenolate?
The canonical SMILES for 4-iodo-2,6-dimethylphenolate is Cc1cc(I)cc(C)c1[O-].
What is the InChIKey of 4-iodo-2,6-dimethylphenolate?
The InChIKey is HUUNIMCCAGNBDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9IO/c1-5-3-7(9)4-6(2)8(5)10/h3-4,10H,1-2H3/p-1.
What are the key properties of 4-iodo-2,6-dimethylphenolate?
4-iodo-2,6-dimethylphenolate has a molecular weight of 247.05 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2,6-dimethylphenolate is sourced from PubChem (CID 154609611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).