5-bromo-2-propan-2-ylbenzene-1,3-diol

C9H11BrO2 — CID 19910498

IUPAC5-bromo-2-propan-2-ylbenzene-1,3-diol
SMILESCC(C)c1c(O)cc(Br)cc1O
InChIInChI=1S/C9H11BrO2/c1-5(2)9-7(11)3-6(10)4-8(9)12/h3-5,11-12H,1-2H3
InChIKeyXLXZSXKVPRCQKS-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.98
Rot. Bonds1

About 5-bromo-2-propan-2-ylbenzene-1,3-diol

5-bromo-2-propan-2-ylbenzene-1,3-diol (PubChem CID 19910498) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is 5-bromo-2-propan-2-ylbenzene-1,3-diol.

Molecular Properties

Compound Name5-bromo-2-propan-2-ylbenzene-1,3-diol
PubChem CID19910498
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Name5-bromo-2-propan-2-ylbenzene-1,3-diol
SMILESCC(C)c1c(O)cc(Br)cc1O
InChIInChI=1S/C9H11BrO2/c1-5(2)9-7(11)3-6(10)4-8(9)12/h3-5,11-12H,1-2H3
InChIKeyXLXZSXKVPRCQKS-UHFFFAOYSA-N
XLogP2.98
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-propan-2-ylbenzene-1,3-diol?
The IUPAC name of 5-bromo-2-propan-2-ylbenzene-1,3-diol (CID 19910498) is 5-bromo-2-propan-2-ylbenzene-1,3-diol.
What is the SMILES notation for 5-bromo-2-propan-2-ylbenzene-1,3-diol?
The canonical SMILES for 5-bromo-2-propan-2-ylbenzene-1,3-diol is CC(C)c1c(O)cc(Br)cc1O.
What is the InChIKey of 5-bromo-2-propan-2-ylbenzene-1,3-diol?
The InChIKey is XLXZSXKVPRCQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2/c1-5(2)9-7(11)3-6(10)4-8(9)12/h3-5,11-12H,1-2H3.
What are the key properties of 5-bromo-2-propan-2-ylbenzene-1,3-diol?
5-bromo-2-propan-2-ylbenzene-1,3-diol has a molecular weight of 231.09 g/mol, XLogP of 2.98, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-propan-2-ylbenzene-1,3-diol is sourced from PubChem (CID 19910498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).