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

C11H8BrClO4 — CID 114517269

IUPACmethyl 5-bromo-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESCOC(=O)C1Cc2c(Br)cc(Cl)cc2C(=O)O1
InChIInChI=1S/C11H8BrClO4/c1-16-11(15)9-4-6-7(10(14)17-9)2-5(13)3-8(6)12/h2-3,9H,4H2,1H3
InChIKeyDANQHYRHTBAWSL-UHFFFAOYSA-N
MW319.54 g/mol
LogP2.36
Rot. Bonds1

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

methyl 5-bromo-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate (PubChem CID 114517269) has the molecular formula C11H8BrClO4 and a molecular weight of 319.54 g/mol. Its IUPAC name is methyl 5-bromo-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate
PubChem CID114517269
Molecular FormulaC11H8BrClO4
Molecular Weight319.54 g/mol
Exact Mass317.93
IUPAC Namemethyl 5-bromo-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESCOC(=O)C1Cc2c(Br)cc(Cl)cc2C(=O)O1
InChIInChI=1S/C11H8BrClO4/c1-16-11(15)9-4-6-7(10(14)17-9)2-5(13)3-8(6)12/h2-3,9H,4H2,1H3
InChIKeyDANQHYRHTBAWSL-UHFFFAOYSA-N
XLogP2.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.54
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-bromo-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 114517248
methyl 8-bromo-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 114517266
methyl 8-chloro-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 114517260
methyl (3R)-7-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 7464537
5,7-dichloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
CID 102551558
methyl 5-amino-4-chloro-2,3-dihydro-1-benzofuran-2-carboxylate
CID 131527371
methyl 5-chloro-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 165466089
dimethyl (5R,9S)-16-hydroxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate
CID 54247589
(3S)-7-chloro-N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 9151153
methyl 3-bromo-2,5-dichlorobenzoate
CID 57362641
(3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
CID 7464521
(4-bromo-2-chloro-6-methylphenyl) (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 7589530

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The IUPAC name of methyl 5-bromo-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate (CID 114517269) is methyl 5-bromo-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The canonical SMILES for methyl 5-bromo-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate is COC(=O)C1Cc2c(Br)cc(Cl)cc2C(=O)O1.
What is the InChIKey of methyl 5-bromo-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The InChIKey is DANQHYRHTBAWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClO4/c1-16-11(15)9-4-6-7(10(14)17-9)2-5(13)3-8(6)12/h2-3,9H,4H2,1H3.
What are the key properties of methyl 5-bromo-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate?
methyl 5-bromo-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate has a molecular weight of 319.54 g/mol, XLogP of 2.36, 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-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate is sourced from PubChem (CID 114517269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).