methyl 2-(2-bromobenzoyl)pent-4-enoate

C13H13BrO3 — CID 170948036

IUPACmethyl 2-(2-bromobenzoyl)pent-4-enoate
SMILESC=CCC(C(=O)OC)C(=O)c1ccccc1Br
InChIInChI=1S/C13H13BrO3/c1-3-6-10(13(16)17-2)12(15)9-7-4-5-8-11(9)14/h3-5,7-8,10H,1,6H2,2H3
InChIKeyKQHIPXPYWPNSJC-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.00
Rot. Bonds5

About methyl 2-(2-bromobenzoyl)pent-4-enoate

methyl 2-(2-bromobenzoyl)pent-4-enoate (PubChem CID 170948036) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is methyl 2-(2-bromobenzoyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-(2-bromobenzoyl)pent-4-enoate
PubChem CID170948036
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Namemethyl 2-(2-bromobenzoyl)pent-4-enoate
SMILESC=CCC(C(=O)OC)C(=O)c1ccccc1Br
InChIInChI=1S/C13H13BrO3/c1-3-6-10(13(16)17-2)12(15)9-7-4-5-8-11(9)14/h3-5,7-8,10H,1,6H2,2H3
InChIKeyKQHIPXPYWPNSJC-UHFFFAOYSA-N
XLogP3.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-(trifluoromethyl)benzoyl]pent-4-enoate
CID 13459159
methyl (2S)-2-(phenylmethoxycarbamoyl)pent-4-enoate
CID 91321403
methyl 3-[(2-bromobenzoyl)amino]-2-hydroxypropanoate
CID 103879318
methyl 2-[(1R)-1-aminobut-3-enyl]benzoate;hydrochloride
CID 171211058
1-(2-bromophenyl)-2,2-dihydroxyethanone
CID 14046171
[2-oxo-2-(prop-2-enylamino)ethyl] 2-bromobenzoate
CID 2623905
methyl 2-(2-bromophenyl)-2-oxoacetate
CID 10890094
methyl 2-(hydroxymethyl)-3-oxo-3-phenylpropanoate
CID 54180026
methyl 2-phenyl-2-prop-2-enoxyacetate
CID 13341026
methyl (2R)-2-phenyl-2-prop-2-enoxyacetate
CID 5324854
undec-10-enyl 2-[(2-bromobenzoyl)amino]propanoate
CID 6425548
bis(prop-2-enyl) benzene-1,2-dicarboxylate
CID 8560

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromobenzoyl)pent-4-enoate?
The IUPAC name of methyl 2-(2-bromobenzoyl)pent-4-enoate (CID 170948036) is methyl 2-(2-bromobenzoyl)pent-4-enoate.
What is the SMILES notation for methyl 2-(2-bromobenzoyl)pent-4-enoate?
The canonical SMILES for methyl 2-(2-bromobenzoyl)pent-4-enoate is C=CCC(C(=O)OC)C(=O)c1ccccc1Br.
What is the InChIKey of methyl 2-(2-bromobenzoyl)pent-4-enoate?
The InChIKey is KQHIPXPYWPNSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO3/c1-3-6-10(13(16)17-2)12(15)9-7-4-5-8-11(9)14/h3-5,7-8,10H,1,6H2,2H3.
What are the key properties of methyl 2-(2-bromobenzoyl)pent-4-enoate?
methyl 2-(2-bromobenzoyl)pent-4-enoate has a molecular weight of 297.15 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromobenzoyl)pent-4-enoate is sourced from PubChem (CID 170948036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).