6-bromo-3-ethyl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

C12H12BrNO2 — CID 90886772

IUPAC6-bromo-3-ethyl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESCCC1OC(=O)N2c3ccc(Br)cc3CC12
InChIInChI=1S/C12H12BrNO2/c1-2-11-10-6-7-5-8(13)3-4-9(7)14(10)12(15)16-11/h3-5,10-11H,2,6H2,1H3
InChIKeyKFXFPMRCMHBCOL-UHFFFAOYSA-N
MW282.14 g/mol
LogP3.11
Rot. Bonds1

About 6-bromo-3-ethyl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

6-bromo-3-ethyl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 90886772) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 6-bromo-3-ethyl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

Compound Name6-bromo-3-ethyl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
PubChem CID90886772
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name6-bromo-3-ethyl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESCCC1OC(=O)N2c3ccc(Br)cc3CC12
InChIInChI=1S/C12H12BrNO2/c1-2-11-10-6-7-5-8(13)3-4-9(7)14(10)12(15)16-11/h3-5,10-11H,2,6H2,1H3
InChIKeyKFXFPMRCMHBCOL-UHFFFAOYSA-N
XLogP3.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-ethyl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The IUPAC name of 6-bromo-3-ethyl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 90886772) is 6-bromo-3-ethyl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.
What is the SMILES notation for 6-bromo-3-ethyl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The canonical SMILES for 6-bromo-3-ethyl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is CCC1OC(=O)N2c3ccc(Br)cc3CC12.
What is the InChIKey of 6-bromo-3-ethyl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The InChIKey is KFXFPMRCMHBCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-2-11-10-6-7-5-8(13)3-4-9(7)14(10)12(15)16-11/h3-5,10-11H,2,6H2,1H3.
What are the key properties of 6-bromo-3-ethyl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
6-bromo-3-ethyl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 282.14 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-ethyl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 90886772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).