methyl (3R)-7-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylate

C11H9BrO4 — CID 7464537

IUPACmethyl (3R)-7-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccc(Br)cc2C(=O)O1
InChIInChI=1S/C11H9BrO4/c1-15-11(14)9-4-6-2-3-7(12)5-8(6)10(13)16-9/h2-3,5,9H,4H2,1H3/t9-/m1/s1
InChIKeyXHSWTUUYUQHRBI-SECBINFHSA-N
MW285.09 g/mol
LogP1.70
Rot. Bonds1

About methyl (3R)-7-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylate

methyl (3R)-7-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylate (PubChem CID 7464537) has the molecular formula C11H9BrO4 and a molecular weight of 285.09 g/mol. Its IUPAC name is methyl (3R)-7-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-7-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylate
PubChem CID7464537
Molecular FormulaC11H9BrO4
Molecular Weight285.09 g/mol
Exact Mass283.97
IUPAC Namemethyl (3R)-7-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccc(Br)cc2C(=O)O1
InChIInChI=1S/C11H9BrO4/c1-15-11(14)9-4-6-2-3-7(12)5-8(6)10(13)16-9/h2-3,5,9H,4H2,1H3/t9-/m1/s1
InChIKeyXHSWTUUYUQHRBI-SECBINFHSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-bromo-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 114517269
methyl 5-bromo-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 114517248
6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
CID 114517204
N-(4-acetamidophenyl)-6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4906792
7-bromo-N-[5-methyl-4-(4-methylphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 167766101
N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 5111632
(3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
CID 7464521
methyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 41493740
(3R)-7-methyl-N-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2446771
methyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate
CID 23158180
methyl (2S)-6-methoxy-2,3-dihydro-1-benzofuran-2-carboxylate
CID 10703555
propan-2-yl 6-bromo-2,3-dihydro-1-benzofuran-2-carboxylate
CID 135396958

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-7-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The IUPAC name of methyl (3R)-7-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylate (CID 7464537) is methyl (3R)-7-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylate.
What is the SMILES notation for methyl (3R)-7-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The canonical SMILES for methyl (3R)-7-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylate is COC(=O)[C@H]1Cc2ccc(Br)cc2C(=O)O1.
What is the InChIKey of methyl (3R)-7-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The InChIKey is XHSWTUUYUQHRBI-SECBINFHSA-N. The full InChI is InChI=1S/C11H9BrO4/c1-15-11(14)9-4-6-2-3-7(12)5-8(6)10(13)16-9/h2-3,5,9H,4H2,1H3/t9-/m1/s1.
What are the key properties of methyl (3R)-7-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylate?
methyl (3R)-7-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylate has a molecular weight of 285.09 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-7-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylate is sourced from PubChem (CID 7464537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).