ethyl 3-bromo-5-(3-hydroxyprop-1-ynyl)benzoate

C12H11BrO3 — CID 11150254

IUPACethyl 3-bromo-5-(3-hydroxyprop-1-ynyl)benzoate
SMILESCCOC(=O)c1cc(Br)cc(C#CCO)c1
InChIInChI=1S/C12H11BrO3/c1-2-16-12(15)10-6-9(4-3-5-14)7-11(13)8-10/h6-8,14H,2,5H2,1H3
InChIKeyHPXWKHKJBCASAG-UHFFFAOYSA-N
MW283.12 g/mol
LogP1.97
Rot. Bonds2

About ethyl 3-bromo-5-(3-hydroxyprop-1-ynyl)benzoate

ethyl 3-bromo-5-(3-hydroxyprop-1-ynyl)benzoate (PubChem CID 11150254) has the molecular formula C12H11BrO3 and a molecular weight of 283.12 g/mol. Its IUPAC name is ethyl 3-bromo-5-(3-hydroxyprop-1-ynyl)benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-5-(3-hydroxyprop-1-ynyl)benzoate
PubChem CID11150254
Molecular FormulaC12H11BrO3
Molecular Weight283.12 g/mol
Exact Mass281.99
IUPAC Nameethyl 3-bromo-5-(3-hydroxyprop-1-ynyl)benzoate
SMILESCCOC(=O)c1cc(Br)cc(C#CCO)c1
InChIInChI=1S/C12H11BrO3/c1-2-16-12(15)10-6-9(4-3-5-14)7-11(13)8-10/h6-8,14H,2,5H2,1H3
InChIKeyHPXWKHKJBCASAG-UHFFFAOYSA-N
XLogP1.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-bromo-5-hydroxybenzoate
CID 11708561
ethyl 3-bromo-5-[2-(3-bromo-5-ethoxycarbonylphenoxy)ethoxy]benzoate
CID 171595459
ethyl 3-[2-[4-[2-[4-[2-(3-ethoxycarbonyl-5-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-hydroxybenzoate
CID 11577608
ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]amino]acetate
CID 115999968
ethyl 4-bromo-3,5-dihydroxybenzoate
CID 57419684
propyl 3-bromo-5-methylbenzoate
CID 115999532
ethyl 3-bromo-5-(3-oxopropyl)benzoate
CID 134632899
ethyl 3,4,5-trichlorobenzoate
CID 14692896
ethyl 3-bromo-5-(3-chloro-2-oxopropyl)benzoate
CID 134632890
ethyl 3-bromo-4-fluoro-5-hydroxybenzoate
CID 131014971
ethyl 3-cyano-5-ethylsulfanylbenzoate
CID 91876057
ethyl 3-bromo-4,5-dihydroxybenzoate
CID 118096682

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-5-(3-hydroxyprop-1-ynyl)benzoate?
The IUPAC name of ethyl 3-bromo-5-(3-hydroxyprop-1-ynyl)benzoate (CID 11150254) is ethyl 3-bromo-5-(3-hydroxyprop-1-ynyl)benzoate.
What is the SMILES notation for ethyl 3-bromo-5-(3-hydroxyprop-1-ynyl)benzoate?
The canonical SMILES for ethyl 3-bromo-5-(3-hydroxyprop-1-ynyl)benzoate is CCOC(=O)c1cc(Br)cc(C#CCO)c1.
What is the InChIKey of ethyl 3-bromo-5-(3-hydroxyprop-1-ynyl)benzoate?
The InChIKey is HPXWKHKJBCASAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO3/c1-2-16-12(15)10-6-9(4-3-5-14)7-11(13)8-10/h6-8,14H,2,5H2,1H3.
What are the key properties of ethyl 3-bromo-5-(3-hydroxyprop-1-ynyl)benzoate?
ethyl 3-bromo-5-(3-hydroxyprop-1-ynyl)benzoate has a molecular weight of 283.12 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-5-(3-hydroxyprop-1-ynyl)benzoate is sourced from PubChem (CID 11150254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).