(E)-3-[2-(3-bromopropanoyl)-5-methylphenyl]prop-2-enoic acid

C13H13BrO3 — CID 118808172

IUPAC(E)-3-[2-(3-bromopropanoyl)-5-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(C(=O)CCBr)c(/C=C/C(=O)O)c1
InChIInChI=1S/C13H13BrO3/c1-9-2-4-11(12(15)6-7-14)10(8-9)3-5-13(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)/b5-3+
InChIKeyLABSPHYGDKORHN-HWKANZROSA-N
MW297.15 g/mol
LogP3.06
Rot. Bonds5

About (E)-3-[2-(3-bromopropanoyl)-5-methylphenyl]prop-2-enoic acid

(E)-3-[2-(3-bromopropanoyl)-5-methylphenyl]prop-2-enoic acid (PubChem CID 118808172) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is (E)-3-[2-(3-bromopropanoyl)-5-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3-bromopropanoyl)-5-methylphenyl]prop-2-enoic acid
PubChem CID118808172
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Name(E)-3-[2-(3-bromopropanoyl)-5-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(C(=O)CCBr)c(/C=C/C(=O)O)c1
InChIInChI=1S/C13H13BrO3/c1-9-2-4-11(12(15)6-7-14)10(8-9)3-5-13(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)/b5-3+
InChIKeyLABSPHYGDKORHN-HWKANZROSA-N
XLogP3.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.06
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-[5-bromo-2-(3-bromopropanoyl)phenyl]prop-2-enoic acid
CID 134629328
2-[2-(3-bromopropanoyl)-5-methylphenyl]acetic acid
CID 118825121
3-bromo-1-(2-ethyl-4-methylphenyl)propan-1-one
CID 134624571
(E)-3-(4-methyl-2-propanoylphenyl)prop-2-enoic acid
CID 134615397
3-(5-methyl-2-sulfanylphenyl)prop-2-enoic acid
CID 73178070
(E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid
CID 21495548
3-(2-formyl-5-methylphenyl)prop-2-enoic acid
CID 169460428
(E)-3-[4-bromo-3-(3-bromopropanoyl)phenyl]prop-2-enoic acid
CID 118832981
methyl 2-(3-bromopropanoyl)-4-methylbenzoate
CID 134633943
3-(2-ethoxy-5-methylphenyl)prop-2-enoic acid
CID 77011473
(E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid
CID 55201299
3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid
CID 77011388

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3-bromopropanoyl)-5-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3-bromopropanoyl)-5-methylphenyl]prop-2-enoic acid (CID 118808172) is (E)-3-[2-(3-bromopropanoyl)-5-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3-bromopropanoyl)-5-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3-bromopropanoyl)-5-methylphenyl]prop-2-enoic acid is Cc1ccc(C(=O)CCBr)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[2-(3-bromopropanoyl)-5-methylphenyl]prop-2-enoic acid?
The InChIKey is LABSPHYGDKORHN-HWKANZROSA-N. The full InChI is InChI=1S/C13H13BrO3/c1-9-2-4-11(12(15)6-7-14)10(8-9)3-5-13(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)/b5-3+.
What are the key properties of (E)-3-[2-(3-bromopropanoyl)-5-methylphenyl]prop-2-enoic acid?
(E)-3-[2-(3-bromopropanoyl)-5-methylphenyl]prop-2-enoic acid has a molecular weight of 297.15 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3-bromopropanoyl)-5-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 118808172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).