methyl 5-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylate

C10H8BrNO3 — CID 53375261

IUPACmethyl 5-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylate
SMILESCOC(=O)C1NC(=O)c2cc(Br)ccc21
InChIInChI=1S/C10H8BrNO3/c1-15-10(14)8-6-3-2-5(11)4-7(6)9(13)12-8/h2-4,8H,1H3,(H,12,13)
InChIKeyAQSXOQHMTAFORM-UHFFFAOYSA-N
MW270.08 g/mol
LogP1.41
Rot. Bonds1

About methyl 5-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylate

methyl 5-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylate (PubChem CID 53375261) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is methyl 5-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylate
PubChem CID53375261
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Namemethyl 5-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylate
SMILESCOC(=O)C1NC(=O)c2cc(Br)ccc21
InChIInChI=1S/C10H8BrNO3/c1-15-10(14)8-6-3-2-5(11)4-7(6)9(13)12-8/h2-4,8H,1H3,(H,12,13)
InChIKeyAQSXOQHMTAFORM-UHFFFAOYSA-N
XLogP1.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (1S)-3-oxo-1,2-dihydroisoindole-1-carboxylate
CID 97359010
methyl 5-chlorosulfonyl-3-oxo-1,2-dihydroisoindole-1-carboxylate
CID 75525752
(3S)-5-bromo-3-hydroxy-2,3-dihydroisoindol-1-one
CID 86314575
(3R)-5-bromo-3-methyl-2,3-dihydroisoindol-1-one
CID 146160555
methyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate
CID 158369582
(1S,8S,15R,16S)-4,11-dibromo-16-methoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxylic acid
CID 132604203
methyl (3R)-7-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 7464537
methyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate
CID 23158180
methyl 6-bromo-2,3-dihydro-1-benzofuran-3-carboxylate
CID 146246442
methyl 6-bromo-7-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxo-1,2-dihydroisoindole-1-carboxylate
CID 163259640
3-acetyl-2,3-dihydroisoindol-1-one
CID 58837111
methyl (3S,6S)-6-(4-bromophenyl)-2,4-dioxopiperidine-3-carboxylate
CID 1491703

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylate?
The IUPAC name of methyl 5-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylate (CID 53375261) is methyl 5-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylate.
What is the SMILES notation for methyl 5-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylate?
The canonical SMILES for methyl 5-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylate is COC(=O)C1NC(=O)c2cc(Br)ccc21.
What is the InChIKey of methyl 5-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylate?
The InChIKey is AQSXOQHMTAFORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c1-15-10(14)8-6-3-2-5(11)4-7(6)9(13)12-8/h2-4,8H,1H3,(H,12,13).
What are the key properties of methyl 5-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylate?
methyl 5-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylate has a molecular weight of 270.08 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylate is sourced from PubChem (CID 53375261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).