methyl 3-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)propanoate

C13H12BrClO4 — CID 118720022

IUPACmethyl 3-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)propanoate
SMILESCOC(=O)CCC1CC(=O)c2cc(Cl)cc(Br)c2O1
InChIInChI=1S/C13H12BrClO4/c1-18-12(17)3-2-8-6-11(16)9-4-7(15)5-10(14)13(9)19-8/h4-5,8H,2-3,6H2,1H3
InChIKeyKAMCXSQOEPMLKJ-UHFFFAOYSA-N
MW347.59 g/mol
LogP3.39
Rot. Bonds3

About methyl 3-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)propanoate

methyl 3-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)propanoate (PubChem CID 118720022) has the molecular formula C13H12BrClO4 and a molecular weight of 347.59 g/mol. Its IUPAC name is methyl 3-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)propanoate
PubChem CID118720022
Molecular FormulaC13H12BrClO4
Molecular Weight347.59 g/mol
Exact Mass345.96
IUPAC Namemethyl 3-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)propanoate
SMILESCOC(=O)CCC1CC(=O)c2cc(Cl)cc(Br)c2O1
InChIInChI=1S/C13H12BrClO4/c1-18-12(17)3-2-8-6-11(16)9-4-7(15)5-10(14)13(9)19-8/h4-5,8H,2-3,6H2,1H3
InChIKeyKAMCXSQOEPMLKJ-UHFFFAOYSA-N
XLogP3.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.59
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)propanoate?
The IUPAC name of methyl 3-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)propanoate (CID 118720022) is methyl 3-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)propanoate.
What is the SMILES notation for methyl 3-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)propanoate?
The canonical SMILES for methyl 3-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)propanoate is COC(=O)CCC1CC(=O)c2cc(Cl)cc(Br)c2O1.
What is the InChIKey of methyl 3-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)propanoate?
The InChIKey is KAMCXSQOEPMLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClO4/c1-18-12(17)3-2-8-6-11(16)9-4-7(15)5-10(14)13(9)19-8/h4-5,8H,2-3,6H2,1H3.
What are the key properties of methyl 3-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)propanoate?
methyl 3-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)propanoate has a molecular weight of 347.59 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)propanoate is sourced from PubChem (CID 118720022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).