2-bromo-1-[5-(hydroxymethyl)-2-methylphenyl]propan-1-one

C11H13BrO2 — CID 131216691

IUPAC2-bromo-1-[5-(hydroxymethyl)-2-methylphenyl]propan-1-one
SMILESCc1ccc(CO)cc1C(=O)C(C)Br
InChIInChI=1S/C11H13BrO2/c1-7-3-4-9(6-13)5-10(7)11(14)8(2)12/h3-5,8,13H,6H2,1-2H3
InChIKeyZHBYXTXZFXGBBV-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.45
Rot. Bonds3

About 2-bromo-1-[5-(hydroxymethyl)-2-methylphenyl]propan-1-one

2-bromo-1-[5-(hydroxymethyl)-2-methylphenyl]propan-1-one (PubChem CID 131216691) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 2-bromo-1-[5-(hydroxymethyl)-2-methylphenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[5-(hydroxymethyl)-2-methylphenyl]propan-1-one
PubChem CID131216691
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name2-bromo-1-[5-(hydroxymethyl)-2-methylphenyl]propan-1-one
SMILESCc1ccc(CO)cc1C(=O)C(C)Br
InChIInChI=1S/C11H13BrO2/c1-7-3-4-9(6-13)5-10(7)11(14)8(2)12/h3-5,8,13H,6H2,1-2H3
InChIKeyZHBYXTXZFXGBBV-UHFFFAOYSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]acetic acid
CID 170837972
2-bromo-1-[2-ethyl-4-(hydroxymethyl)phenyl]propan-1-one
CID 134618730
2-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-1-one
CID 82487811
2-chloro-1-[5-(chloromethyl)-2-methylphenyl]propan-1-one
CID 130822919
3-[2-(2-bromopropanoyl)-5-(hydroxymethyl)phenyl]prop-2-enoic acid
CID 170838074
2-bromo-1-[5-(chloromethyl)-2-hydroxyphenyl]propan-1-one
CID 130894976
(4-methyl-3-propan-2-ylphenyl)methanol
CID 20871908
5-(hydroxymethyl)-N-(2-methoxyethyl)-N,2-dimethylbenzamide
CID 70333198
4-(hydroxymethyl)-2-methylbenzoic acid
CID 23212172
2-bromo-1-[4-(bromomethyl)-2-ethylphenyl]propan-1-one
CID 131414644
4-(hydroxymethyl)-2-methylbenzenecarboperoxoic acid
CID 56987862
2-bromo-1-[4-(chloromethyl)-2-iodophenyl]propan-1-one
CID 131091270

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[5-(hydroxymethyl)-2-methylphenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[5-(hydroxymethyl)-2-methylphenyl]propan-1-one (CID 131216691) is 2-bromo-1-[5-(hydroxymethyl)-2-methylphenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[5-(hydroxymethyl)-2-methylphenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[5-(hydroxymethyl)-2-methylphenyl]propan-1-one is Cc1ccc(CO)cc1C(=O)C(C)Br.
What is the InChIKey of 2-bromo-1-[5-(hydroxymethyl)-2-methylphenyl]propan-1-one?
The InChIKey is ZHBYXTXZFXGBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-7-3-4-9(6-13)5-10(7)11(14)8(2)12/h3-5,8,13H,6H2,1-2H3.
What are the key properties of 2-bromo-1-[5-(hydroxymethyl)-2-methylphenyl]propan-1-one?
2-bromo-1-[5-(hydroxymethyl)-2-methylphenyl]propan-1-one has a molecular weight of 257.13 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[5-(hydroxymethyl)-2-methylphenyl]propan-1-one is sourced from PubChem (CID 131216691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).