6-bromo-3,3-difluoro-1-(3-oxocyclobutyl)-3a,4-dihydroindol-2-one

C12H10BrF2NO2 — CID 156782213

IUPAC6-bromo-3,3-difluoro-1-(3-oxocyclobutyl)-3a,4-dihydroindol-2-one
SMILESO=C1CC(N2C(=O)C(F)(F)C3CC=C(Br)C=C32)C1
InChIInChI=1S/C12H10BrF2NO2/c13-6-1-2-9-10(3-6)16(7-4-8(17)5-7)11(18)12(9,14)15/h1,3,7,9H,2,4-5H2
InChIKeyNSGXSJBDESTGIE-UHFFFAOYSA-N
MW318.12 g/mol
LogP2.38
Rot. Bonds1

About 6-bromo-3,3-difluoro-1-(3-oxocyclobutyl)-3a,4-dihydroindol-2-one

6-bromo-3,3-difluoro-1-(3-oxocyclobutyl)-3a,4-dihydroindol-2-one (PubChem CID 156782213) has the molecular formula C12H10BrF2NO2 and a molecular weight of 318.12 g/mol. Its IUPAC name is 6-bromo-3,3-difluoro-1-(3-oxocyclobutyl)-3a,4-dihydroindol-2-one.

Molecular Properties

Compound Name6-bromo-3,3-difluoro-1-(3-oxocyclobutyl)-3a,4-dihydroindol-2-one
PubChem CID156782213
Molecular FormulaC12H10BrF2NO2
Molecular Weight318.12 g/mol
Exact Mass316.99
IUPAC Name6-bromo-3,3-difluoro-1-(3-oxocyclobutyl)-3a,4-dihydroindol-2-one
SMILESO=C1CC(N2C(=O)C(F)(F)C3CC=C(Br)C=C32)C1
InChIInChI=1S/C12H10BrF2NO2/c13-6-1-2-9-10(3-6)16(7-4-8(17)5-7)11(18)12(9,14)15/h1,3,7,9H,2,4-5H2
InChIKeyNSGXSJBDESTGIE-UHFFFAOYSA-N
XLogP2.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.12
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3,3-difluoro-1-(3-oxocyclobutyl)-3a,4-dihydroindol-2-one?
The IUPAC name of 6-bromo-3,3-difluoro-1-(3-oxocyclobutyl)-3a,4-dihydroindol-2-one (CID 156782213) is 6-bromo-3,3-difluoro-1-(3-oxocyclobutyl)-3a,4-dihydroindol-2-one.
What is the SMILES notation for 6-bromo-3,3-difluoro-1-(3-oxocyclobutyl)-3a,4-dihydroindol-2-one?
The canonical SMILES for 6-bromo-3,3-difluoro-1-(3-oxocyclobutyl)-3a,4-dihydroindol-2-one is O=C1CC(N2C(=O)C(F)(F)C3CC=C(Br)C=C32)C1.
What is the InChIKey of 6-bromo-3,3-difluoro-1-(3-oxocyclobutyl)-3a,4-dihydroindol-2-one?
The InChIKey is NSGXSJBDESTGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2NO2/c13-6-1-2-9-10(3-6)16(7-4-8(17)5-7)11(18)12(9,14)15/h1,3,7,9H,2,4-5H2.
What are the key properties of 6-bromo-3,3-difluoro-1-(3-oxocyclobutyl)-3a,4-dihydroindol-2-one?
6-bromo-3,3-difluoro-1-(3-oxocyclobutyl)-3a,4-dihydroindol-2-one has a molecular weight of 318.12 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3,3-difluoro-1-(3-oxocyclobutyl)-3a,4-dihydroindol-2-one is sourced from PubChem (CID 156782213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).