4-bromo-3-tert-butylbenzene-1,2-diol

C10H13BrO2 — CID 87961346

IUPAC4-bromo-3-tert-butylbenzene-1,2-diol
SMILESCC(C)(C)c1c(Br)ccc(O)c1O
InChIInChI=1S/C10H13BrO2/c1-10(2,3)8-6(11)4-5-7(12)9(8)13/h4-5,12-13H,1-3H3
InChIKeyFGTPAAFSIWRNLR-UHFFFAOYSA-N
MW245.12 g/mol
LogP3.16
Rot. Bonds

About 4-bromo-3-tert-butylbenzene-1,2-diol

4-bromo-3-tert-butylbenzene-1,2-diol (PubChem CID 87961346) has the molecular formula C10H13BrO2 and a molecular weight of 245.12 g/mol. Its IUPAC name is 4-bromo-3-tert-butylbenzene-1,2-diol.

Molecular Properties

Compound Name4-bromo-3-tert-butylbenzene-1,2-diol
PubChem CID87961346
Molecular FormulaC10H13BrO2
Molecular Weight245.12 g/mol
Exact Mass244.01
IUPAC Name4-bromo-3-tert-butylbenzene-1,2-diol
SMILESCC(C)(C)c1c(Br)ccc(O)c1O
InChIInChI=1S/C10H13BrO2/c1-10(2,3)8-6(11)4-5-7(12)9(8)13/h4-5,12-13H,1-3H3
InChIKeyFGTPAAFSIWRNLR-UHFFFAOYSA-N
XLogP3.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 53.16
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'}

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Related Compounds

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CID 87922197
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CID 18504428
4-bromo-2-methylbenzene-1,3-diol
CID 15004925
4-bromo-2-fluoro-3-(trifluoromethyl)phenol
CID 130881753
benzene-1,2,3,4-tetrol;methanol
CID 174976921
azane;2,3-ditert-butyl-4-methylphenol
CID 174660935
4-tert-butyl-3-methylbenzene-1,2-diol
CID 21136547
2-bromo-4-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-6-tert-butylphenol
CID 2129750
3-tert-butyl-4,5-difluorobenzene-1,2-diol
CID 87961156
6-bromo-2,3-dihydroxybenzaldehyde
CID 818049
4-[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol
CID 19739486
2-bromo-4-tert-butylnaphthalen-1-ol
CID 166610565

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-tert-butylbenzene-1,2-diol?
The IUPAC name of 4-bromo-3-tert-butylbenzene-1,2-diol (CID 87961346) is 4-bromo-3-tert-butylbenzene-1,2-diol.
What is the SMILES notation for 4-bromo-3-tert-butylbenzene-1,2-diol?
The canonical SMILES for 4-bromo-3-tert-butylbenzene-1,2-diol is CC(C)(C)c1c(Br)ccc(O)c1O.
What is the InChIKey of 4-bromo-3-tert-butylbenzene-1,2-diol?
The InChIKey is FGTPAAFSIWRNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2/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 4-bromo-3-tert-butylbenzene-1,2-diol?
4-bromo-3-tert-butylbenzene-1,2-diol has a molecular weight of 245.12 g/mol, XLogP of 3.16, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-tert-butylbenzene-1,2-diol is sourced from PubChem (CID 87961346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).