methyl 5-bromo-2-propylfuran-3-carboxylate

C9H11BrO3 — CID 156693350

IUPACmethyl 5-bromo-2-propylfuran-3-carboxylate
SMILESCCCc1oc(Br)cc1C(=O)OC
InChIInChI=1S/C9H11BrO3/c1-3-4-7-6(9(11)12-2)5-8(10)13-7/h5H,3-4H2,1-2H3
InChIKeyOLLXUNXMYKUDQM-UHFFFAOYSA-N
MW247.09 g/mol
LogP2.78
Rot. Bonds3

About methyl 5-bromo-2-propylfuran-3-carboxylate

methyl 5-bromo-2-propylfuran-3-carboxylate (PubChem CID 156693350) has the molecular formula C9H11BrO3 and a molecular weight of 247.09 g/mol. Its IUPAC name is methyl 5-bromo-2-propylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-propylfuran-3-carboxylate
PubChem CID156693350
Molecular FormulaC9H11BrO3
Molecular Weight247.09 g/mol
Exact Mass245.99
IUPAC Namemethyl 5-bromo-2-propylfuran-3-carboxylate
SMILESCCCc1oc(Br)cc1C(=O)OC
InChIInChI=1S/C9H11BrO3/c1-3-4-7-6(9(11)12-2)5-8(10)13-7/h5H,3-4H2,1-2H3
InChIKeyOLLXUNXMYKUDQM-UHFFFAOYSA-N
XLogP2.78
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-bromo-2-(piperidin-1-ylmethyl)furan-3-carboxylate
CID 134159328
methyl 5-bromo-2-(1-bromopropyl)furan-3-carboxylate
CID 156693360
methyl 2-propylfuran-3-carboxylate
CID 15686850
methyl 4-amino-2-bromo-5-propylbenzoate
CID 166893041
methyl 5-bromo-2,4-dipropoxybenzoate
CID 82550686
dimethyl 2-propylbenzene-1,3-dicarboxylate
CID 131888710
5-bromo-N-ethyl-2-methylfuran-3-carboxamide
CID 130987082
methyl 2-ethyl-5-(4-methoxyphenyl)furan-3-carboxylate
CID 68514199
dimethyl 2-propylbenzene-1,4-dicarboxylate
CID 161443646
methyl 5-bromo-2-butyl-3-hydroxybenzoate
CID 46845882
methyl 3-(aminomethyl)-5-bromofuran-2-carboxylate;hydrochloride
CID 171338286
methyl 5-[3,5-bis(4-hydroxy-3-methoxycarbonyl-5-propylphenyl)phenyl]-2-hydroxy-3-propylbenzoate
CID 14925170

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-propylfuran-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-propylfuran-3-carboxylate (CID 156693350) is methyl 5-bromo-2-propylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-propylfuran-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-propylfuran-3-carboxylate is CCCc1oc(Br)cc1C(=O)OC.
What is the InChIKey of methyl 5-bromo-2-propylfuran-3-carboxylate?
The InChIKey is OLLXUNXMYKUDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO3/c1-3-4-7-6(9(11)12-2)5-8(10)13-7/h5H,3-4H2,1-2H3.
What are the key properties of methyl 5-bromo-2-propylfuran-3-carboxylate?
methyl 5-bromo-2-propylfuran-3-carboxylate has a molecular weight of 247.09 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-propylfuran-3-carboxylate is sourced from PubChem (CID 156693350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).