5-chloro-2-cyclopropyl-2-methyl-7-(trifluoromethyl)-3H-isoindol-2-ium-1-one

C13H12ClF3NO+ — CID 87325136

IUPAC5-chloro-2-cyclopropyl-2-methyl-7-(trifluoromethyl)-3H-isoindol-2-ium-1-one
SMILESC[N+]1(C2CC2)Cc2cc(Cl)cc(C(F)(F)F)c2C1=O
InChIInChI=1S/C13H12ClF3NO/c1-18(9-2-3-9)6-7-4-8(14)5-10(13(15,16)17)11(7)12(18)19/h4-5,9H,2-3,6H2,1H3/q+1
InChIKeyMNZGMUXDVGIJPC-UHFFFAOYSA-N
MW290.69 g/mol
LogP3.62
Rot. Bonds1

About 5-chloro-2-cyclopropyl-2-methyl-7-(trifluoromethyl)-3H-isoindol-2-ium-1-one

5-chloro-2-cyclopropyl-2-methyl-7-(trifluoromethyl)-3H-isoindol-2-ium-1-one (PubChem CID 87325136) has the molecular formula C13H12ClF3NO+ and a molecular weight of 290.69 g/mol. Its IUPAC name is 5-chloro-2-cyclopropyl-2-methyl-7-(trifluoromethyl)-3H-isoindol-2-ium-1-one.

Molecular Properties

Compound Name5-chloro-2-cyclopropyl-2-methyl-7-(trifluoromethyl)-3H-isoindol-2-ium-1-one
PubChem CID87325136
Molecular FormulaC13H12ClF3NO+
Molecular Weight290.69 g/mol
Exact Mass290.06
IUPAC Name5-chloro-2-cyclopropyl-2-methyl-7-(trifluoromethyl)-3H-isoindol-2-ium-1-one
SMILESC[N+]1(C2CC2)Cc2cc(Cl)cc(C(F)(F)F)c2C1=O
InChIInChI=1S/C13H12ClF3NO/c1-18(9-2-3-9)6-7-4-8(14)5-10(13(15,16)17)11(7)12(18)19/h4-5,9H,2-3,6H2,1H3/q+1
InChIKeyMNZGMUXDVGIJPC-UHFFFAOYSA-N
XLogP3.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.69
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(R)-9-chloro-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one
CID 16115650
6-chloro-2-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 67189726
(10bR)-10-chloro-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
CID 16115515
6-chloro-2-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3H-isoindol-1-one
CID 10221298
6-chloro-2-[(1-ethylpyrrolidin-2-yl)methyl]-3H-isoindol-1-one
CID 14975973
N-methyl-4-chlorophthalimide
CID 246078
3,3-Dimethyl-2-propan-2-yl-4-(trifluoromethyl)isoindol-1-one
CID 101911651
5-Chloro-2-cyclohexylisoindole-1,3-dione
CID 4459937
5-Chloro-2-methylisoindolin-1-one
CID 68167721
7-Chloro-2-methylisoindolin-1-one
CID 72207211
5-chloro-2-cyclohexyl-3H-isoindol-1-one
CID 135056292
2-[6-chloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide
CID 10021576

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-cyclopropyl-2-methyl-7-(trifluoromethyl)-3H-isoindol-2-ium-1-one?
The IUPAC name of 5-chloro-2-cyclopropyl-2-methyl-7-(trifluoromethyl)-3H-isoindol-2-ium-1-one (CID 87325136) is 5-chloro-2-cyclopropyl-2-methyl-7-(trifluoromethyl)-3H-isoindol-2-ium-1-one.
What is the SMILES notation for 5-chloro-2-cyclopropyl-2-methyl-7-(trifluoromethyl)-3H-isoindol-2-ium-1-one?
The canonical SMILES for 5-chloro-2-cyclopropyl-2-methyl-7-(trifluoromethyl)-3H-isoindol-2-ium-1-one is C[N+]1(C2CC2)Cc2cc(Cl)cc(C(F)(F)F)c2C1=O.
What is the InChIKey of 5-chloro-2-cyclopropyl-2-methyl-7-(trifluoromethyl)-3H-isoindol-2-ium-1-one?
The InChIKey is MNZGMUXDVGIJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3NO/c1-18(9-2-3-9)6-7-4-8(14)5-10(13(15,16)17)11(7)12(18)19/h4-5,9H,2-3,6H2,1H3/q+1.
What are the key properties of 5-chloro-2-cyclopropyl-2-methyl-7-(trifluoromethyl)-3H-isoindol-2-ium-1-one?
5-chloro-2-cyclopropyl-2-methyl-7-(trifluoromethyl)-3H-isoindol-2-ium-1-one has a molecular weight of 290.69 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-cyclopropyl-2-methyl-7-(trifluoromethyl)-3H-isoindol-2-ium-1-one is sourced from PubChem (CID 87325136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).