1-(2-bromo-5-methylphenyl)-3-chloropropane-1,2-diol

C10H12BrClO2 — CID 171863103

IUPAC1-(2-bromo-5-methylphenyl)-3-chloropropane-1,2-diol
SMILESCc1ccc(Br)c(C(O)C(O)CCl)c1
InChIInChI=1S/C10H12BrClO2/c1-6-2-3-8(11)7(4-6)10(14)9(13)5-12/h2-4,9-10,13-14H,5H2,1H3
InChIKeyRRHSINONEBNMSI-UHFFFAOYSA-N
MW279.56 g/mol
LogP2.39
Rot. Bonds3

About 1-(2-bromo-5-methylphenyl)-3-chloropropane-1,2-diol

1-(2-bromo-5-methylphenyl)-3-chloropropane-1,2-diol (PubChem CID 171863103) has the molecular formula C10H12BrClO2 and a molecular weight of 279.56 g/mol. Its IUPAC name is 1-(2-bromo-5-methylphenyl)-3-chloropropane-1,2-diol.

Molecular Properties

Compound Name1-(2-bromo-5-methylphenyl)-3-chloropropane-1,2-diol
PubChem CID171863103
Molecular FormulaC10H12BrClO2
Molecular Weight279.56 g/mol
Exact Mass277.97
IUPAC Name1-(2-bromo-5-methylphenyl)-3-chloropropane-1,2-diol
SMILESCc1ccc(Br)c(C(O)C(O)CCl)c1
InChIInChI=1S/C10H12BrClO2/c1-6-2-3-8(11)7(4-6)10(14)9(13)5-12/h2-4,9-10,13-14H,5H2,1H3
InChIKeyRRHSINONEBNMSI-UHFFFAOYSA-N
XLogP2.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.56
LogP ≤ 52.39
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

S-[4-(2-bromo-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876954
1-(2-bromo-5-methylphenyl)-3-methylbutan-1-ol
CID 83988258
3-amino-1-(2-bromo-5-methylphenyl)propan-1-ol
CID 81116743
3-amino-1-(2-bromo-5-methylphenyl)-2-(3,4-dichlorophenyl)propan-1-ol
CID 81117504
3-chloro-1-(2-methylphenyl)propane-1,2-diol
CID 171861461
3-amino-1-(2-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)propan-1-ol
CID 81116828
(1S)-1-amino-1-(2-bromo-5-methylphenyl)propan-2-ol
CID 130612521
1-(2-bromo-5-methylphenyl)-2-pyridin-4-ylpropan-1-ol
CID 81118052
(2-bromo-5-methylphenyl)-(2,5-dimethylthiophen-3-yl)methanol
CID 81111173
1-(3-bromo-2-fluorophenyl)-3-chloropropane-1,2-diol
CID 171863326
1-(4-bromo-3-chlorophenyl)-3-chloropropane-1,2-diol
CID 171863117
(2-bromo-5-methylphenyl)-cyclopropylmethanol
CID 115810293

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methylphenyl)-3-chloropropane-1,2-diol?
The IUPAC name of 1-(2-bromo-5-methylphenyl)-3-chloropropane-1,2-diol (CID 171863103) is 1-(2-bromo-5-methylphenyl)-3-chloropropane-1,2-diol.
What is the SMILES notation for 1-(2-bromo-5-methylphenyl)-3-chloropropane-1,2-diol?
The canonical SMILES for 1-(2-bromo-5-methylphenyl)-3-chloropropane-1,2-diol is Cc1ccc(Br)c(C(O)C(O)CCl)c1.
What is the InChIKey of 1-(2-bromo-5-methylphenyl)-3-chloropropane-1,2-diol?
The InChIKey is RRHSINONEBNMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClO2/c1-6-2-3-8(11)7(4-6)10(14)9(13)5-12/h2-4,9-10,13-14H,5H2,1H3.
What are the key properties of 1-(2-bromo-5-methylphenyl)-3-chloropropane-1,2-diol?
1-(2-bromo-5-methylphenyl)-3-chloropropane-1,2-diol has a molecular weight of 279.56 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methylphenyl)-3-chloropropane-1,2-diol is sourced from PubChem (CID 171863103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).