2-[2-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]acetic acid

C12H13BrO4 — CID 170837972

IUPAC2-[2-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]acetic acid
SMILESCC(Br)C(=O)c1cc(CO)ccc1CC(=O)O
InChIInChI=1S/C12H13BrO4/c1-7(13)12(17)10-4-8(6-14)2-3-9(10)5-11(15)16/h2-4,7,14H,5-6H2,1H3,(H,15,16)
InChIKeyVYCJHQWIUBELPZ-UHFFFAOYSA-N
MW301.14 g/mol
LogP1.77
Rot. Bonds5

About 2-[2-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]acetic acid

2-[2-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]acetic acid (PubChem CID 170837972) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 2-[2-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]acetic acid
PubChem CID170837972
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name2-[2-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]acetic acid
SMILESCC(Br)C(=O)c1cc(CO)ccc1CC(=O)O
InChIInChI=1S/C12H13BrO4/c1-7(13)12(17)10-4-8(6-14)2-3-9(10)5-11(15)16/h2-4,7,14H,5-6H2,1H3,(H,15,16)
InChIKeyVYCJHQWIUBELPZ-UHFFFAOYSA-N
XLogP1.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[5-(hydroxymethyl)-2-methylphenyl]propan-1-one
CID 131216691
2-[2-(2-bromopropanoyl)-4-(difluoromethyl)phenyl]acetic acid
CID 170837927
2-bromo-1-[2-ethyl-4-(hydroxymethyl)phenyl]propan-1-one
CID 134618730
2-[3-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657364
2-bromo-1-[2-(hydroxymethyl)-5-methylsulfanylphenyl]propan-1-one
CID 170837973
3-[2-(2-bromopropanoyl)-5-(hydroxymethyl)phenyl]prop-2-enoic acid
CID 170838074
2-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-1-one
CID 131091114
2-bromo-1-[5-(chloromethyl)-2-hydroxyphenyl]propan-1-one
CID 130894976
2-bromo-1-[4-(bromomethyl)-2-ethylphenyl]propan-1-one
CID 131414644
2-bromo-1-[2-(bromomethyl)-5-methoxyphenyl]propan-1-one
CID 131405808
2-bromo-1-[2-(hydroxymethyl)-4-methylsulfanylphenyl]propan-1-one
CID 170838047
2-bromo-1-(2,5-diethylphenyl)butan-1-one
CID 63385919

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]acetic acid?
The IUPAC name of 2-[2-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]acetic acid (CID 170837972) is 2-[2-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]acetic acid is CC(Br)C(=O)c1cc(CO)ccc1CC(=O)O.
What is the InChIKey of 2-[2-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]acetic acid?
The InChIKey is VYCJHQWIUBELPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-7(13)12(17)10-4-8(6-14)2-3-9(10)5-11(15)16/h2-4,7,14H,5-6H2,1H3,(H,15,16).
What are the key properties of 2-[2-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]acetic acid?
2-[2-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]acetic acid has a molecular weight of 301.14 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]acetic acid is sourced from PubChem (CID 170837972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).