ethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate

C12H13BrO3 — CID 43186313

IUPACethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(O)c1ccccc1Br
InChIInChI=1S/C12H13BrO3/c1-3-16-12(15)8(2)11(14)9-6-4-5-7-10(9)13/h4-7,11,14H,2-3H2,1H3
InChIKeyPUDIQVJCOYHRAG-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.60
Rot. Bonds4

About ethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate

ethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate (PubChem CID 43186313) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is ethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate
PubChem CID43186313
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Nameethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(O)c1ccccc1Br
InChIInChI=1S/C12H13BrO3/c1-3-16-12(15)8(2)11(14)9-6-4-5-7-10(9)13/h4-7,11,14H,2-3H2,1H3
InChIKeyPUDIQVJCOYHRAG-UHFFFAOYSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate
CID 11127932
ethyl 2-[acetyloxy-(2-bromophenyl)methyl]prop-2-enoate
CID 23649686
ethyl 2-[1-benzothiophen-3-yl(hydroxy)methyl]prop-2-enoate
CID 43186432
ethyl 2-[hydroxy-(2,4,5-trimethylphenyl)methyl]prop-2-enoate
CID 43186393
1-(2-bromophenyl)-1-hydroxybutan-2-one
CID 51032688
ethyl 2-[hydroxy(pyridin-2-yl)methyl]prop-2-enoate
CID 15812390
ethyl 2-methylidene-3-phenylbutanoate
CID 10081635
ethyl 2-[furan-2-yl(hydroxy)methyl]prop-2-enoate
CID 10750378
ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate
CID 171898431
ethyl 2-[(R)-furan-2-yl(hydroxy)methyl]prop-2-enoate
CID 135054134
ethyl 2-[hydroxy-(3-methoxy-2-nitrophenyl)methyl]prop-2-enoate
CID 101033045
ethyl 3-(2-bromophenyl)butanoate
CID 21217383

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate (CID 43186313) is ethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate is C=C(C(=O)OCC)C(O)c1ccccc1Br.
What is the InChIKey of ethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate?
The InChIKey is PUDIQVJCOYHRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-3-16-12(15)8(2)11(14)9-6-4-5-7-10(9)13/h4-7,11,14H,2-3H2,1H3.
What are the key properties of ethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate?
ethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate has a molecular weight of 285.14 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 43186313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).