methyl 5-bromo-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylate

C12H11BrO4 — CID 114517248

IUPACmethyl 5-bromo-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESCOC(=O)C1Cc2c(Br)cc(C)cc2C(=O)O1
InChIInChI=1S/C12H11BrO4/c1-6-3-8-7(9(13)4-6)5-10(12(15)16-2)17-11(8)14/h3-4,10H,5H2,1-2H3
InChIKeyKRGMHNPPJPCLIJ-UHFFFAOYSA-N
MW299.12 g/mol
LogP2.01
Rot. Bonds1

About methyl 5-bromo-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylate

methyl 5-bromo-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylate (PubChem CID 114517248) has the molecular formula C12H11BrO4 and a molecular weight of 299.12 g/mol. Its IUPAC name is methyl 5-bromo-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylate
PubChem CID114517248
Molecular FormulaC12H11BrO4
Molecular Weight299.12 g/mol
Exact Mass297.98
IUPAC Namemethyl 5-bromo-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESCOC(=O)C1Cc2c(Br)cc(C)cc2C(=O)O1
InChIInChI=1S/C12H11BrO4/c1-6-3-8-7(9(13)4-6)5-10(12(15)16-2)17-11(8)14/h3-4,10H,5H2,1-2H3
InChIKeyKRGMHNPPJPCLIJ-UHFFFAOYSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The IUPAC name of methyl 5-bromo-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylate (CID 114517248) is methyl 5-bromo-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The canonical SMILES for methyl 5-bromo-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylate is COC(=O)C1Cc2c(Br)cc(C)cc2C(=O)O1.
What is the InChIKey of methyl 5-bromo-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The InChIKey is KRGMHNPPJPCLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO4/c1-6-3-8-7(9(13)4-6)5-10(12(15)16-2)17-11(8)14/h3-4,10H,5H2,1-2H3.
What are the key properties of methyl 5-bromo-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylate?
methyl 5-bromo-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylate has a molecular weight of 299.12 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylate is sourced from PubChem (CID 114517248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).