3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol

C10H12Br2O2 — CID 171861047

IUPAC3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol
SMILESOC(CBr)C(O)c1ccc(CBr)cc1
InChIInChI=1S/C10H12Br2O2/c11-5-7-1-3-8(4-2-7)10(14)9(13)6-12/h1-4,9-10,13-14H,5-6H2
InChIKeyCXHHJMPBFNNPOK-UHFFFAOYSA-N
MW324.01 g/mol
LogP2.37
Rot. Bonds4

About 3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol

3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol (PubChem CID 171861047) has the molecular formula C10H12Br2O2 and a molecular weight of 324.01 g/mol. Its IUPAC name is 3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol
PubChem CID171861047
Molecular FormulaC10H12Br2O2
Molecular Weight324.01 g/mol
Exact Mass321.92
IUPAC Name3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol
SMILESOC(CBr)C(O)c1ccc(CBr)cc1
InChIInChI=1S/C10H12Br2O2/c11-5-7-1-3-8(4-2-7)10(14)9(13)6-12/h1-4,9-10,13-14H,5-6H2
InChIKeyCXHHJMPBFNNPOK-UHFFFAOYSA-N
XLogP2.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.01
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol
CID 171893074
4-[4-(bromomethyl)phenyl]-3,4-dihydroxybutanamide
CID 171900239
1-[4-(bromomethyl)phenyl]ethanol
CID 90882765
4-(3-bromo-1,2-dihydroxypropyl)benzamide
CID 171860109
3-bromo-1-[4-[(4-fluorophenyl)methoxy]phenyl]propane-1,2-diol
CID 171861171
4-(3-bromo-1,2-dihydroxypropyl)benzenesulfonyl fluoride
CID 171860298
1-(bromomethyl)-4-[(1R,2S)-1,2-dibromo-2-[4-(bromomethyl)phenyl]ethyl]benzene
CID 98159586
1-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]pyrrole-2,5-dione
CID 171860969
[4-(3-bromo-1,2-dihydroxypropyl)phenyl]urea
CID 171860379
2-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]-2-methylpropanoic acid
CID 171860845
3-bromo-1-(3-bromo-4-chlorophenyl)propane-1,2-diol
CID 171861069
1-(4-amino-3-methylphenyl)-3-bromopropane-1,2-diol
CID 171859705

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol?
The IUPAC name of 3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol (CID 171861047) is 3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol is OC(CBr)C(O)c1ccc(CBr)cc1.
What is the InChIKey of 3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol?
The InChIKey is CXHHJMPBFNNPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br2O2/c11-5-7-1-3-8(4-2-7)10(14)9(13)6-12/h1-4,9-10,13-14H,5-6H2.
What are the key properties of 3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol?
3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol has a molecular weight of 324.01 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol is sourced from PubChem (CID 171861047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).