5-(3-bromooxetan-3-yl)-1-methyl-3H-indol-2-one

C12H12BrNO2 — CID 116876380

IUPAC5-(3-bromooxetan-3-yl)-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C3(Br)COC3)ccc21
InChIInChI=1S/C12H12BrNO2/c1-14-10-3-2-9(12(13)6-16-7-12)4-8(10)5-11(14)15/h2-4H,5-7H2,1H3
InChIKeyXFMQBZZMYPHPKT-UHFFFAOYSA-N
MW282.14 g/mol
LogP1.83
Rot. Bonds1

About 5-(3-bromooxetan-3-yl)-1-methyl-3H-indol-2-one

5-(3-bromooxetan-3-yl)-1-methyl-3H-indol-2-one (PubChem CID 116876380) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 5-(3-bromooxetan-3-yl)-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-(3-bromooxetan-3-yl)-1-methyl-3H-indol-2-one
PubChem CID116876380
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name5-(3-bromooxetan-3-yl)-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C3(Br)COC3)ccc21
InChIInChI=1S/C12H12BrNO2/c1-14-10-3-2-9(12(13)6-16-7-12)4-8(10)5-11(14)15/h2-4H,5-7H2,1H3
InChIKeyXFMQBZZMYPHPKT-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-[3-(chloromethyl)oxetan-3-yl]-1-methyl-3H-indol-2-one
CID 116871399
5-[3-(2-aminoethyl)oxetan-3-yl]-1-methyl-3H-indol-2-one
CID 116869551
5-(1-aminocyclopentyl)-1-methyl-3H-indol-2-one
CID 82288908
1-(1-methyl-2-oxo-3H-indol-5-yl)cyclopropane-1-carboxylic acid
CID 82289083
5-(1-bromo-2-methylpropyl)-1-methyl-3H-indol-2-one
CID 61098137
5-[(methoxymethylamino)methyl]-1-methyl-3H-indol-2-one
CID 115258520
N-[(1-methyl-2-oxo-3H-indol-5-yl)methyl]carbamoyl bromide
CID 115193579
N-(1-methyl-2-oxo-3H-indol-5-yl)carbamoyl bromide
CID 115193255
5-(2-hydroxy-2-methylpropyl)-1-methyl-3H-indol-2-one
CID 116928648
5-(1,2-diamino-2-methylpropyl)-1-methyl-3H-indol-2-one
CID 116932622
1-methyl-5-(3-oxobutyl)-3H-indol-2-one
CID 82471813
5-(1-chloroethyl)-1-methyl-3H-indol-2-one
CID 61084186

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromooxetan-3-yl)-1-methyl-3H-indol-2-one?
The IUPAC name of 5-(3-bromooxetan-3-yl)-1-methyl-3H-indol-2-one (CID 116876380) is 5-(3-bromooxetan-3-yl)-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-(3-bromooxetan-3-yl)-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-(3-bromooxetan-3-yl)-1-methyl-3H-indol-2-one is CN1C(=O)Cc2cc(C3(Br)COC3)ccc21.
What is the InChIKey of 5-(3-bromooxetan-3-yl)-1-methyl-3H-indol-2-one?
The InChIKey is XFMQBZZMYPHPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-14-10-3-2-9(12(13)6-16-7-12)4-8(10)5-11(14)15/h2-4H,5-7H2,1H3.
What are the key properties of 5-(3-bromooxetan-3-yl)-1-methyl-3H-indol-2-one?
5-(3-bromooxetan-3-yl)-1-methyl-3H-indol-2-one has a molecular weight of 282.14 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromooxetan-3-yl)-1-methyl-3H-indol-2-one is sourced from PubChem (CID 116876380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).