2-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]ethanone

C10H11BrO3 — CID 87613881

IUPAC2-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(=O)CBr)ccc1CO
InChIInChI=1S/C10H11BrO3/c1-14-10-4-7(9(13)5-11)2-3-8(10)6-12/h2-4,12H,5-6H2,1H3
InChIKeyQRWWPSCORGOYFQ-UHFFFAOYSA-N
MW259.10 g/mol
LogP1.77
Rot. Bonds4

About 2-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]ethanone

2-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]ethanone (PubChem CID 87613881) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is 2-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]ethanone
PubChem CID87613881
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Name2-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(=O)CBr)ccc1CO
InChIInChI=1S/C10H11BrO3/c1-14-10-4-7(9(13)5-11)2-3-8(10)6-12/h2-4,12H,5-6H2,1H3
InChIKeyQRWWPSCORGOYFQ-UHFFFAOYSA-N
XLogP1.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[4-(hydroxymethyl)-3-methoxyphenyl]propane-1,3-dione
CID 70880614
2-bromo-1-[3-(3-hydroxypropoxy)-4-methoxyphenyl]ethanone
CID 119094833
2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
[4-(hydroxymethyl)-3-methoxyphenyl]-(4-methylphenyl)methanone
CID 168803173
2-[4-(2-bromoacetyl)-2-methoxyphenoxy]acetic acid
CID 140988709
2-bromo-1-(4-methoxy-3-propoxyphenyl)ethanone
CID 54341335
4-(2-bromoethyl)-3-methoxybenzamide
CID 123699479
[4-(hydroxymethyl)-3-methoxyphenyl]-(4-methylsulfanylphenyl)methanone
CID 168803174
2-bromo-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone
CID 54438505
[4-(hydroxymethyl)-3-methoxyphenyl] acetate
CID 57125799
4-(hydroxymethyl)-3-methoxyphenol
CID 3759783

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]ethanone (CID 87613881) is 2-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]ethanone is COc1cc(C(=O)CBr)ccc1CO.
What is the InChIKey of 2-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]ethanone?
The InChIKey is QRWWPSCORGOYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3/c1-14-10-4-7(9(13)5-11)2-3-8(10)6-12/h2-4,12H,5-6H2,1H3.
What are the key properties of 2-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]ethanone?
2-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]ethanone has a molecular weight of 259.10 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]ethanone is sourced from PubChem (CID 87613881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).