1,3-dimethyl-3-(nitromethyl)-5-(trifluoromethyl)indol-2-one

C12H11F3N2O3 — CID 102357531

IUPAC1,3-dimethyl-3-(nitromethyl)-5-(trifluoromethyl)indol-2-one
SMILESCN1C(=O)C(C)(C[N+](=O)[O-])c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C12H11F3N2O3/c1-11(6-17(19)20)8-5-7(12(13,14)15)3-4-9(8)16(2)10(11)18/h3-5H,6H2,1-2H3
InChIKeyCJGHTWNBKDVJJY-UHFFFAOYSA-N
MW288.23 g/mol
LogP2.22
Rot. Bonds2

About 1,3-dimethyl-3-(nitromethyl)-5-(trifluoromethyl)indol-2-one

1,3-dimethyl-3-(nitromethyl)-5-(trifluoromethyl)indol-2-one (PubChem CID 102357531) has the molecular formula C12H11F3N2O3 and a molecular weight of 288.23 g/mol. Its IUPAC name is 1,3-dimethyl-3-(nitromethyl)-5-(trifluoromethyl)indol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-3-(nitromethyl)-5-(trifluoromethyl)indol-2-one
PubChem CID102357531
Molecular FormulaC12H11F3N2O3
Molecular Weight288.23 g/mol
Exact Mass288.07
IUPAC Name1,3-dimethyl-3-(nitromethyl)-5-(trifluoromethyl)indol-2-one
SMILESCN1C(=O)C(C)(C[N+](=O)[O-])c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C12H11F3N2O3/c1-11(6-17(19)20)8-5-7(12(13,14)15)3-4-9(8)16(2)10(11)18/h3-5H,6H2,1-2H3
InChIKeyCJGHTWNBKDVJJY-UHFFFAOYSA-N
XLogP2.22
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-1,3-dimethyl-5-(trifluoromethyl)indol-2-one
CID 102140967
5-chloro-1,3-dimethyl-3-(2-nitroethyl)indol-2-one
CID 162413212
1,3,3-trimethyl-2-methylidene-5-(trifluoromethyl)indole
CID 11543250
3-(5-tert-butyl-1,3-dimethyl-2-oxoindol-3-yl)-2,2-dimethylpropanenitrile
CID 132558232
(5-tert-butyl-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate
CID 135045386
3-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]indol-2-one
CID 25255391
(3R)-7-bromo-1,3-dimethyl-3-(nitromethyl)quinoline-2,4-dione
CID 138979682
5-bromo-3-methyl-3-(nitromethyl)-1-propan-2-ylindol-2-one
CID 132558013
(3R)-5-chloro-3-(2,2-difluoroethyl)-1,3-dimethylindol-2-one
CID 125494618
2-tert-butyl-7-[5-(7-tert-butyl-9,9,10-trimethylacridin-2-yl)-2,5-dimethylhexan-2-yl]-9,9,10-trimethylacridine
CID 145186373
2-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)isoindole-1,3-dione
CID 21433196
tert-butyl N-[1-methyl-3-(nitromethyl)-2-oxoindol-3-yl]carbamate
CID 135027360

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-3-(nitromethyl)-5-(trifluoromethyl)indol-2-one?
The IUPAC name of 1,3-dimethyl-3-(nitromethyl)-5-(trifluoromethyl)indol-2-one (CID 102357531) is 1,3-dimethyl-3-(nitromethyl)-5-(trifluoromethyl)indol-2-one.
What is the SMILES notation for 1,3-dimethyl-3-(nitromethyl)-5-(trifluoromethyl)indol-2-one?
The canonical SMILES for 1,3-dimethyl-3-(nitromethyl)-5-(trifluoromethyl)indol-2-one is CN1C(=O)C(C)(C[N+](=O)[O-])c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1,3-dimethyl-3-(nitromethyl)-5-(trifluoromethyl)indol-2-one?
The InChIKey is CJGHTWNBKDVJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3/c1-11(6-17(19)20)8-5-7(12(13,14)15)3-4-9(8)16(2)10(11)18/h3-5H,6H2,1-2H3.
What are the key properties of 1,3-dimethyl-3-(nitromethyl)-5-(trifluoromethyl)indol-2-one?
1,3-dimethyl-3-(nitromethyl)-5-(trifluoromethyl)indol-2-one has a molecular weight of 288.23 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-3-(nitromethyl)-5-(trifluoromethyl)indol-2-one is sourced from PubChem (CID 102357531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).