tert-butyl 7-bromo-3-oxo-1H-isoindole-2-carboxylate

C13H14BrNO3 — CID 86593478

IUPACtert-butyl 7-bromo-3-oxo-1H-isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(Br)cccc2C1=O
InChIInChI=1S/C13H14BrNO3/c1-13(2,3)18-12(17)15-7-9-8(11(15)16)5-4-6-10(9)14/h4-6H,7H2,1-3H3
InChIKeyYSYDNTZMVORVFE-UHFFFAOYSA-N
MW312.16 g/mol
LogP3.34
Rot. Bonds

About tert-butyl 7-bromo-3-oxo-1H-isoindole-2-carboxylate

tert-butyl 7-bromo-3-oxo-1H-isoindole-2-carboxylate (PubChem CID 86593478) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is tert-butyl 7-bromo-3-oxo-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-bromo-3-oxo-1H-isoindole-2-carboxylate
PubChem CID86593478
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Nametert-butyl 7-bromo-3-oxo-1H-isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(Br)cccc2C1=O
InChIInChI=1S/C13H14BrNO3/c1-13(2,3)18-12(17)15-7-9-8(11(15)16)5-4-6-10(9)14/h4-6H,7H2,1-3H3
InChIKeyYSYDNTZMVORVFE-UHFFFAOYSA-N
XLogP3.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 129073558
ditert-butyl 5-methoxy-1-oxo-3H-isoindole-2,4-dicarboxylate
CID 178110042
tert-butyl 4-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate
CID 130430527
tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate
CID 163719423
tert-butyl 2-oxo-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-3-carboxylate
CID 67232440
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
tert-butyl 5-bromo-2-tert-butyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589546
tert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 118348255
tert-butyl 6-ethylsulfanyl-3-oxo-1H-isoindole-2-carboxylate
CID 129205370
tert-butyl 8-bromo-2,4-dihydro-1,3-benzothiazine-3-carboxylate
CID 168975505
tert-butyl 3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 171487998
tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]acetic acid
CID 157083294

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-3-oxo-1H-isoindole-2-carboxylate?
The IUPAC name of tert-butyl 7-bromo-3-oxo-1H-isoindole-2-carboxylate (CID 86593478) is tert-butyl 7-bromo-3-oxo-1H-isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 7-bromo-3-oxo-1H-isoindole-2-carboxylate?
The canonical SMILES for tert-butyl 7-bromo-3-oxo-1H-isoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2c(Br)cccc2C1=O.
What is the InChIKey of tert-butyl 7-bromo-3-oxo-1H-isoindole-2-carboxylate?
The InChIKey is YSYDNTZMVORVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-13(2,3)18-12(17)15-7-9-8(11(15)16)5-4-6-10(9)14/h4-6H,7H2,1-3H3.
What are the key properties of tert-butyl 7-bromo-3-oxo-1H-isoindole-2-carboxylate?
tert-butyl 7-bromo-3-oxo-1H-isoindole-2-carboxylate has a molecular weight of 312.16 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-3-oxo-1H-isoindole-2-carboxylate is sourced from PubChem (CID 86593478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).