methyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate

C12H11BrO4 — CID 41493740

IUPACmethyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate
SMILESCOC(=O)[C@]1(C)Cc2ccc(Br)cc2C(=O)O1
InChIInChI=1S/C12H11BrO4/c1-12(11(15)16-2)6-7-3-4-8(13)5-9(7)10(14)17-12/h3-5H,6H2,1-2H3/t12-/m0/s1
InChIKeyHCHPOQPIVYNBHV-LBPRGKRZSA-N
MW299.12 g/mol
LogP2.09
Rot. Bonds1

About methyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate

methyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate (PubChem CID 41493740) has the molecular formula C12H11BrO4 and a molecular weight of 299.12 g/mol. Its IUPAC name is methyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate
PubChem CID41493740
Molecular FormulaC12H11BrO4
Molecular Weight299.12 g/mol
Exact Mass297.98
IUPAC Namemethyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate
SMILESCOC(=O)[C@]1(C)Cc2ccc(Br)cc2C(=O)O1
InChIInChI=1S/C12H11BrO4/c1-12(11(15)16-2)6-7-3-4-8(13)5-9(7)10(14)17-12/h3-5H,6H2,1-2H3/t12-/m0/s1
InChIKeyHCHPOQPIVYNBHV-LBPRGKRZSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
(3R)-7-bromo-N-cyclopentyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 7464466
dimethyl 3,6-dibromofluorene-9,9-dicarboxylate
CID 139293216
(2-acetyl-4-methylphenyl) (3R)-3,7-dimethyl-1-oxo-4H-isochromene-3-carboxylate
CID 42107495
methyl 5-bromo-2-methyl-1,3-dihydroindole-2-carboxylate
CID 117193320
(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 1096273
methyl (2S)-6-bromo-2-[(2S)-6-bromo-2-methoxycarbonyl-3-oxo-1H-inden-2-yl]-3-oxo-1H-indene-2-carboxylate
CID 164686557
methyl (3R)-7-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 7464537
methyl 5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate
CID 102547389
cyclohexyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 55360247
methyl (1aS,7aS)-5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate
CID 98468946
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55358713

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate?
The IUPAC name of methyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate (CID 41493740) is methyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate.
What is the SMILES notation for methyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate?
The canonical SMILES for methyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate is COC(=O)[C@]1(C)Cc2ccc(Br)cc2C(=O)O1.
What is the InChIKey of methyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate?
The InChIKey is HCHPOQPIVYNBHV-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H11BrO4/c1-12(11(15)16-2)6-7-3-4-8(13)5-9(7)10(14)17-12/h3-5H,6H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate?
methyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate has a molecular weight of 299.12 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate is sourced from PubChem (CID 41493740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).