4-(3-bromo-2-methylphenyl)butane-1,2-diol

C11H15BrO2 — CID 83926043

IUPAC4-(3-bromo-2-methylphenyl)butane-1,2-diol
SMILESCc1c(Br)cccc1CCC(O)CO
InChIInChI=1S/C11H15BrO2/c1-8-9(3-2-4-11(8)12)5-6-10(14)7-13/h2-4,10,13-14H,5-7H2,1H3
InChIKeyQMWKEOLWWHKPBQ-UHFFFAOYSA-N
MW259.14 g/mol
LogP2.04
Rot. Bonds4

About 4-(3-bromo-2-methylphenyl)butane-1,2-diol

4-(3-bromo-2-methylphenyl)butane-1,2-diol (PubChem CID 83926043) has the molecular formula C11H15BrO2 and a molecular weight of 259.14 g/mol. Its IUPAC name is 4-(3-bromo-2-methylphenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-(3-bromo-2-methylphenyl)butane-1,2-diol
PubChem CID83926043
Molecular FormulaC11H15BrO2
Molecular Weight259.14 g/mol
Exact Mass258.03
IUPAC Name4-(3-bromo-2-methylphenyl)butane-1,2-diol
SMILESCc1c(Br)cccc1CCC(O)CO
InChIInChI=1S/C11H15BrO2/c1-8-9(3-2-4-11(8)12)5-6-10(14)7-13/h2-4,10,13-14H,5-7H2,1H3
InChIKeyQMWKEOLWWHKPBQ-UHFFFAOYSA-N
XLogP2.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-bromo-2-methyl-3-propylbenzene
CID 143344358
5-(3-bromo-2-methylphenyl)pentan-2-amine
CID 83926001
3-(3-bromo-2-methylanilino)propane-1,2-diol
CID 107633538
1-(3-bromo-2-methylphenyl)heptan-4-amine
CID 83925953
1-(3-bromo-2-methylphenyl)propan-2-one
CID 83709858
2-amino-1-(3-bromo-2-methylphenyl)butane-1,4-diol
CID 83925967
4-(3,4-dimethylphenyl)butane-1,2-diol
CID 83927957
1-bromo-3-(isocyanatomethyl)-2-methylbenzene
CID 117324681
CID 175444962
CID 175444962
3-[2-(2-bromophenyl)ethylamino]propane-1,2-diol
CID 115122367
5-(2,3-dimethylphenyl)pentane-2,3-diol
CID 83922085
1-(2-bromophenyl)heptane-3,4-diol
CID 83924175

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-methylphenyl)butane-1,2-diol?
The IUPAC name of 4-(3-bromo-2-methylphenyl)butane-1,2-diol (CID 83926043) is 4-(3-bromo-2-methylphenyl)butane-1,2-diol.
What is the SMILES notation for 4-(3-bromo-2-methylphenyl)butane-1,2-diol?
The canonical SMILES for 4-(3-bromo-2-methylphenyl)butane-1,2-diol is Cc1c(Br)cccc1CCC(O)CO.
What is the InChIKey of 4-(3-bromo-2-methylphenyl)butane-1,2-diol?
The InChIKey is QMWKEOLWWHKPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO2/c1-8-9(3-2-4-11(8)12)5-6-10(14)7-13/h2-4,10,13-14H,5-7H2,1H3.
What are the key properties of 4-(3-bromo-2-methylphenyl)butane-1,2-diol?
4-(3-bromo-2-methylphenyl)butane-1,2-diol has a molecular weight of 259.14 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-methylphenyl)butane-1,2-diol is sourced from PubChem (CID 83926043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).