3-tert-butyl-4-iodobenzene-1,2-diol

C10H13IO2 — CID 87922197

IUPAC3-tert-butyl-4-iodobenzene-1,2-diol
SMILESCC(C)(C)c1c(I)ccc(O)c1O
InChIInChI=1S/C10H13IO2/c1-10(2,3)8-6(11)4-5-7(12)9(8)13/h4-5,12-13H,1-3H3
InChIKeyJCPOOPKURMHXPS-UHFFFAOYSA-N
MW292.12 g/mol
LogP3.00
Rot. Bonds

About 3-tert-butyl-4-iodobenzene-1,2-diol

3-tert-butyl-4-iodobenzene-1,2-diol (PubChem CID 87922197) has the molecular formula C10H13IO2 and a molecular weight of 292.12 g/mol. Its IUPAC name is 3-tert-butyl-4-iodobenzene-1,2-diol.

Molecular Properties

Compound Name3-tert-butyl-4-iodobenzene-1,2-diol
PubChem CID87922197
Molecular FormulaC10H13IO2
Molecular Weight292.12 g/mol
Exact Mass292.00
IUPAC Name3-tert-butyl-4-iodobenzene-1,2-diol
SMILESCC(C)(C)c1c(I)ccc(O)c1O
InChIInChI=1S/C10H13IO2/c1-10(2,3)8-6(11)4-5-7(12)9(8)13/h4-5,12-13H,1-3H3
InChIKeyJCPOOPKURMHXPS-UHFFFAOYSA-N
XLogP3.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

4-bromo-3-tert-butylbenzene-1,2-diol
CID 87961346
benzene-1,2,3,4-tetrol;methanol
CID 174976921
4-tert-butyl-3-methylbenzene-1,2-diol
CID 21136547
azane;2,3-ditert-butyl-4-methylphenol
CID 174660935
3-tert-butyl-4,5-difluorobenzene-1,2-diol
CID 87961156
4-[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol
CID 19739486
(3-tert-butyl-4-hydroxy-2-iodophenyl) acetate
CID 87177872
2,3-ditert-butyl-4-ethylphenol
CID 18994457
3,4-ditert-butylbenzene-1,2-diol;10H-phenothiazine
CID 134238320
3,6-diiodo-2-methylphenol
CID 131073470
3-tert-butyl-2-chloro-4-iodopyridine
CID 170927474
2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-3-methylphenol
CID 54108299

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-iodobenzene-1,2-diol?
The IUPAC name of 3-tert-butyl-4-iodobenzene-1,2-diol (CID 87922197) is 3-tert-butyl-4-iodobenzene-1,2-diol.
What is the SMILES notation for 3-tert-butyl-4-iodobenzene-1,2-diol?
The canonical SMILES for 3-tert-butyl-4-iodobenzene-1,2-diol is CC(C)(C)c1c(I)ccc(O)c1O.
What is the InChIKey of 3-tert-butyl-4-iodobenzene-1,2-diol?
The InChIKey is JCPOOPKURMHXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IO2/c1-10(2,3)8-6(11)4-5-7(12)9(8)13/h4-5,12-13H,1-3H3.
What are the key properties of 3-tert-butyl-4-iodobenzene-1,2-diol?
3-tert-butyl-4-iodobenzene-1,2-diol has a molecular weight of 292.12 g/mol, XLogP of 3.00, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-iodobenzene-1,2-diol is sourced from PubChem (CID 87922197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).