1-bromo-2-ethenylbenzene;2,3-dimethylbutane-2,3-diol

C14H21BrO2 — CID 175038311

IUPAC1-bromo-2-ethenylbenzene;2,3-dimethylbutane-2,3-diol
SMILESC=Cc1ccccc1Br.CC(C)(O)C(C)(C)O
InChIInChI=1S/C8H7Br.C6H14O2/c1-2-7-5-3-4-6-8(7)9;1-5(2,7)6(3,4)8/h2-6H,1H2;7-8H,1-4H3
InChIKeyGSKZPGXPVXUJEG-UHFFFAOYSA-N
MW301.22 g/mol
LogP3.62
Rot. Bonds2

About 1-bromo-2-ethenylbenzene;2,3-dimethylbutane-2,3-diol

1-bromo-2-ethenylbenzene;2,3-dimethylbutane-2,3-diol (PubChem CID 175038311) has the molecular formula C14H21BrO2 and a molecular weight of 301.22 g/mol. Its IUPAC name is 1-bromo-2-ethenylbenzene;2,3-dimethylbutane-2,3-diol.

Molecular Properties

Compound Name1-bromo-2-ethenylbenzene;2,3-dimethylbutane-2,3-diol
PubChem CID175038311
Molecular FormulaC14H21BrO2
Molecular Weight301.22 g/mol
Exact Mass300.07
IUPAC Name1-bromo-2-ethenylbenzene;2,3-dimethylbutane-2,3-diol
SMILESC=Cc1ccccc1Br.CC(C)(O)C(C)(C)O
InChIInChI=1S/C8H7Br.C6H14O2/c1-2-7-5-3-4-6-8(7)9;1-5(2,7)6(3,4)8/h2-6H,1H2;7-8H,1-4H3
InChIKeyGSKZPGXPVXUJEG-UHFFFAOYSA-N
XLogP3.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-bromo-2-ethenylbenzene;2,3-dimethylbutane-2,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-ethenylbenzene;2,3-dimethylbutane-2,3-diol?
The IUPAC name of 1-bromo-2-ethenylbenzene;2,3-dimethylbutane-2,3-diol (CID 175038311) is 1-bromo-2-ethenylbenzene;2,3-dimethylbutane-2,3-diol.
What is the SMILES notation for 1-bromo-2-ethenylbenzene;2,3-dimethylbutane-2,3-diol?
The canonical SMILES for 1-bromo-2-ethenylbenzene;2,3-dimethylbutane-2,3-diol is C=Cc1ccccc1Br.CC(C)(O)C(C)(C)O.
What is the InChIKey of 1-bromo-2-ethenylbenzene;2,3-dimethylbutane-2,3-diol?
The InChIKey is GSKZPGXPVXUJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br.C6H14O2/c1-2-7-5-3-4-6-8(7)9;1-5(2,7)6(3,4)8/h2-6H,1H2;7-8H,1-4H3.
What are the key properties of 1-bromo-2-ethenylbenzene;2,3-dimethylbutane-2,3-diol?
1-bromo-2-ethenylbenzene;2,3-dimethylbutane-2,3-diol has a molecular weight of 301.22 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-ethenylbenzene;2,3-dimethylbutane-2,3-diol is sourced from PubChem (CID 175038311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).