3-[4-(1-bromo-2-oxopropyl)phenyl]prop-2-enoic acid

C12H11BrO3 — CID 131409072

IUPAC3-[4-(1-bromo-2-oxopropyl)phenyl]prop-2-enoic acid
SMILESCC(=O)C(Br)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C12H11BrO3/c1-8(14)12(13)10-5-2-9(3-6-10)4-7-11(15)16/h2-7,12H,1H3,(H,15,16)
InChIKeyQYCUFMBQYGFALL-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.81
Rot. Bonds4

About 3-[4-(1-bromo-2-oxopropyl)phenyl]prop-2-enoic acid

3-[4-(1-bromo-2-oxopropyl)phenyl]prop-2-enoic acid (PubChem CID 131409072) has the molecular formula C12H11BrO3 and a molecular weight of 283.12 g/mol. Its IUPAC name is 3-[4-(1-bromo-2-oxopropyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(1-bromo-2-oxopropyl)phenyl]prop-2-enoic acid
PubChem CID131409072
Molecular FormulaC12H11BrO3
Molecular Weight283.12 g/mol
Exact Mass281.99
IUPAC Name3-[4-(1-bromo-2-oxopropyl)phenyl]prop-2-enoic acid
SMILESCC(=O)C(Br)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C12H11BrO3/c1-8(14)12(13)10-5-2-9(3-6-10)4-7-11(15)16/h2-7,12H,1H3,(H,15,16)
InChIKeyQYCUFMBQYGFALL-UHFFFAOYSA-N
XLogP2.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(E)-3-[4-[(E)-2-carboxyethenyl]phenyl]-2-methylprop-2-enoic acid
CID 170873087
(E)-3-[4-(2-methylprop-1-enyl)phenyl]prop-2-enoic acid
CID 19814193
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
3-[5-(1-bromo-2-oxopropyl)-2-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid
CID 165342727
3-[2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)phenyl]prop-2-enoic acid
CID 170837310
(E)-3-[4-[chloro(cyano)methyl]phenyl]prop-2-enoic acid
CID 25164777
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid
CID 169460788
azanium 4-[(E)-2-carboxyethenyl]phenolate
CID 54720228
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
CID 153328544
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-bromo-2-oxopropyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(1-bromo-2-oxopropyl)phenyl]prop-2-enoic acid (CID 131409072) is 3-[4-(1-bromo-2-oxopropyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(1-bromo-2-oxopropyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(1-bromo-2-oxopropyl)phenyl]prop-2-enoic acid is CC(=O)C(Br)c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-(1-bromo-2-oxopropyl)phenyl]prop-2-enoic acid?
The InChIKey is QYCUFMBQYGFALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO3/c1-8(14)12(13)10-5-2-9(3-6-10)4-7-11(15)16/h2-7,12H,1H3,(H,15,16).
What are the key properties of 3-[4-(1-bromo-2-oxopropyl)phenyl]prop-2-enoic acid?
3-[4-(1-bromo-2-oxopropyl)phenyl]prop-2-enoic acid has a molecular weight of 283.12 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-bromo-2-oxopropyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 131409072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).