3-[2-(2-bromopropanoyl)-5-(hydroxymethyl)phenyl]prop-2-enoic acid

C13H13BrO4 — CID 170838074

IUPAC3-[2-(2-bromopropanoyl)-5-(hydroxymethyl)phenyl]prop-2-enoic acid
SMILESCC(Br)C(=O)c1ccc(CO)cc1C=CC(=O)O
InChIInChI=1S/C13H13BrO4/c1-8(14)13(18)11-4-2-9(7-15)6-10(11)3-5-12(16)17/h2-6,8,15H,7H2,1H3,(H,16,17)
InChIKeyJKWSATCTBXMLGN-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.24
Rot. Bonds5

About 3-[2-(2-bromopropanoyl)-5-(hydroxymethyl)phenyl]prop-2-enoic acid

3-[2-(2-bromopropanoyl)-5-(hydroxymethyl)phenyl]prop-2-enoic acid (PubChem CID 170838074) has the molecular formula C13H13BrO4 and a molecular weight of 313.15 g/mol. Its IUPAC name is 3-[2-(2-bromopropanoyl)-5-(hydroxymethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(2-bromopropanoyl)-5-(hydroxymethyl)phenyl]prop-2-enoic acid
PubChem CID170838074
Molecular FormulaC13H13BrO4
Molecular Weight313.15 g/mol
Exact Mass312.00
IUPAC Name3-[2-(2-bromopropanoyl)-5-(hydroxymethyl)phenyl]prop-2-enoic acid
SMILESCC(Br)C(=O)c1ccc(CO)cc1C=CC(=O)O
InChIInChI=1S/C13H13BrO4/c1-8(14)13(18)11-4-2-9(7-15)6-10(11)3-5-12(16)17/h2-6,8,15H,7H2,1H3,(H,16,17)
InChIKeyJKWSATCTBXMLGN-UHFFFAOYSA-N
XLogP2.24
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-[2-ethyl-4-(hydroxymethyl)phenyl]propan-1-one
CID 134618730
2-[2-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]acetic acid
CID 170837972
2-bromo-1-[5-(hydroxymethyl)-2-methylphenyl]propan-1-one
CID 131216691
2-(2-bromopropanoyl)-3-(2-carboxyethenyl)benzoic acid
CID 170837874
3-[3-(2-bromopropanoyl)-2-nitrophenyl]prop-2-enoic acid
CID 165352807
3-(2,5-diethylphenyl)prop-2-enoic acid
CID 73455983
3-[2-(1-bromo-2-oxopropyl)-4-(chloromethyl)phenyl]prop-2-enoic acid
CID 170837160
3-[3-[(E)-2-carboxyethenyl]-4-ethoxycarbonylphenyl]propanoic acid
CID 134642391
3-[2-(2-bromopropanoyl)-3-(cyanomethyl)phenyl]prop-2-enoic acid
CID 170837824
2-bromo-1-[4-(bromomethyl)-2-ethylphenyl]propan-1-one
CID 131414644
(E)-3-[2-(2-chloropropanoyl)phenyl]prop-2-enoic acid
CID 166641799
(E)-3-[5-(hydroxymethyl)-2-(3-oxobutoxycarbonylamino)phenyl]prop-2-enoic acid
CID 89261224

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromopropanoyl)-5-(hydroxymethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(2-bromopropanoyl)-5-(hydroxymethyl)phenyl]prop-2-enoic acid (CID 170838074) is 3-[2-(2-bromopropanoyl)-5-(hydroxymethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(2-bromopropanoyl)-5-(hydroxymethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(2-bromopropanoyl)-5-(hydroxymethyl)phenyl]prop-2-enoic acid is CC(Br)C(=O)c1ccc(CO)cc1C=CC(=O)O.
What is the InChIKey of 3-[2-(2-bromopropanoyl)-5-(hydroxymethyl)phenyl]prop-2-enoic acid?
The InChIKey is JKWSATCTBXMLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO4/c1-8(14)13(18)11-4-2-9(7-15)6-10(11)3-5-12(16)17/h2-6,8,15H,7H2,1H3,(H,16,17).
What are the key properties of 3-[2-(2-bromopropanoyl)-5-(hydroxymethyl)phenyl]prop-2-enoic acid?
3-[2-(2-bromopropanoyl)-5-(hydroxymethyl)phenyl]prop-2-enoic acid has a molecular weight of 313.15 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromopropanoyl)-5-(hydroxymethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 170838074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).