methyl 5-bromo-7,8-dimethoxy-1-oxoisochromene-3-carboxylate

C13H11BrO6 — CID 134854549

IUPACmethyl 5-bromo-7,8-dimethoxy-1-oxoisochromene-3-carboxylate
SMILESCOC(=O)c1cc2c(Br)cc(OC)c(OC)c2c(=O)o1
InChIInChI=1S/C13H11BrO6/c1-17-8-5-7(14)6-4-9(12(15)19-3)20-13(16)10(6)11(8)18-2/h4-5H,1-3H3
InChIKeyOZQIDIPOKWKJPL-UHFFFAOYSA-N
MW343.13 g/mol
LogP2.36
Rot. Bonds3

About methyl 5-bromo-7,8-dimethoxy-1-oxoisochromene-3-carboxylate

methyl 5-bromo-7,8-dimethoxy-1-oxoisochromene-3-carboxylate (PubChem CID 134854549) has the molecular formula C13H11BrO6 and a molecular weight of 343.13 g/mol. Its IUPAC name is methyl 5-bromo-7,8-dimethoxy-1-oxoisochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-7,8-dimethoxy-1-oxoisochromene-3-carboxylate
PubChem CID134854549
Molecular FormulaC13H11BrO6
Molecular Weight343.13 g/mol
Exact Mass341.97
IUPAC Namemethyl 5-bromo-7,8-dimethoxy-1-oxoisochromene-3-carboxylate
SMILESCOC(=O)c1cc2c(Br)cc(OC)c(OC)c2c(=O)o1
InChIInChI=1S/C13H11BrO6/c1-17-8-5-7(14)6-4-9(12(15)19-3)20-13(16)10(6)11(8)18-2/h4-5H,1-3H3
InChIKeyOZQIDIPOKWKJPL-UHFFFAOYSA-N
XLogP2.36
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.13
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-7,8-dimethoxy-1-oxoisochromene-3-carboxylate?
The IUPAC name of methyl 5-bromo-7,8-dimethoxy-1-oxoisochromene-3-carboxylate (CID 134854549) is methyl 5-bromo-7,8-dimethoxy-1-oxoisochromene-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-7,8-dimethoxy-1-oxoisochromene-3-carboxylate?
The canonical SMILES for methyl 5-bromo-7,8-dimethoxy-1-oxoisochromene-3-carboxylate is COC(=O)c1cc2c(Br)cc(OC)c(OC)c2c(=O)o1.
What is the InChIKey of methyl 5-bromo-7,8-dimethoxy-1-oxoisochromene-3-carboxylate?
The InChIKey is OZQIDIPOKWKJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO6/c1-17-8-5-7(14)6-4-9(12(15)19-3)20-13(16)10(6)11(8)18-2/h4-5H,1-3H3.
What are the key properties of methyl 5-bromo-7,8-dimethoxy-1-oxoisochromene-3-carboxylate?
methyl 5-bromo-7,8-dimethoxy-1-oxoisochromene-3-carboxylate has a molecular weight of 343.13 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-7,8-dimethoxy-1-oxoisochromene-3-carboxylate is sourced from PubChem (CID 134854549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).