9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one

C11H10BrNO2 — CID 163283035

IUPAC9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
SMILESO=C1OCC2Cc3c(Br)cccc3CN12
InChIInChI=1S/C11H10BrNO2/c12-10-3-1-2-7-5-13-8(4-9(7)10)6-15-11(13)14/h1-3,8H,4-6H2
InChIKeyQLHDZGUMLMVRSZ-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.33
Rot. Bonds

About 9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one

9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one (PubChem CID 163283035) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one.

Molecular Properties

Compound Name9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
PubChem CID163283035
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
SMILESO=C1OCC2Cc3c(Br)cccc3CN12
InChIInChI=1S/C11H10BrNO2/c12-10-3-1-2-7-5-13-8(4-9(7)10)6-15-11(13)14/h1-3,8H,4-6H2
InChIKeyQLHDZGUMLMVRSZ-UHFFFAOYSA-N
XLogP2.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(10aR)-5,9,10,10a-tetrahydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-9-id-3-one;yttrium
CID 164848305
(10aR)-5,10a-dihydro-1H-[1,3]oxazolo[3,4-b]isoquinoline-3,10-dione
CID 58901964
4-bromo-2-cyclohexyl-1,3-dihydroisoindole
CID 84738985
(5R,10aR)-5-[(5R,10aR)-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-5-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
CID 155328439
2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 110457417
4-[2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]morpholine
CID 110457422
4-bromo-2-(cyclopropylmethyl)-1,3-dihydroisoindole
CID 84737773
(2R)-8-bromo-2-methyl-1,2,3,4-tetrahydronaphthalene
CID 142027727
2-[(2S)-4-bromo-2,3-dihydro-1H-inden-2-yl]acetic acid
CID 97029289
5-bromo-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 128958622
(3R)-8-bromo-3,4-dihydro-2H-chromen-3-ol
CID 86338137
10,10a-dihydro-5H-[1,3]oxazolo[3,4-b]isoquinoline-1,3-dione
CID 2733656

Frequently Asked Questions

What is the IUPAC name of 9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
The IUPAC name of 9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one (CID 163283035) is 9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one.
What is the SMILES notation for 9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
The canonical SMILES for 9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one is O=C1OCC2Cc3c(Br)cccc3CN12.
What is the InChIKey of 9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
The InChIKey is QLHDZGUMLMVRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c12-10-3-1-2-7-5-13-8(4-9(7)10)6-15-11(13)14/h1-3,8H,4-6H2.
What are the key properties of 9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one has a molecular weight of 268.11 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one is sourced from PubChem (CID 163283035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).