7-chloro-2-cyclopropyl-5-fluoro-2-methyl-3H-isoindol-2-ium-1-one

C12H12ClFNO+ — CID 87325534

IUPAC7-chloro-2-cyclopropyl-5-fluoro-2-methyl-3H-isoindol-2-ium-1-one
SMILESC[N+]1(C2CC2)Cc2cc(F)cc(Cl)c2C1=O
InChIInChI=1S/C12H12ClFNO/c1-15(9-2-3-9)6-7-4-8(14)5-10(13)11(7)12(15)16/h4-5,9H,2-3,6H2,1H3/q+1
InChIKeyVTGCXDPTNXDMBK-UHFFFAOYSA-N
MW240.68 g/mol
LogP2.74
Rot. Bonds1

About 7-chloro-2-cyclopropyl-5-fluoro-2-methyl-3H-isoindol-2-ium-1-one

7-chloro-2-cyclopropyl-5-fluoro-2-methyl-3H-isoindol-2-ium-1-one (PubChem CID 87325534) has the molecular formula C12H12ClFNO+ and a molecular weight of 240.68 g/mol. Its IUPAC name is 7-chloro-2-cyclopropyl-5-fluoro-2-methyl-3H-isoindol-2-ium-1-one.

Molecular Properties

Compound Name7-chloro-2-cyclopropyl-5-fluoro-2-methyl-3H-isoindol-2-ium-1-one
PubChem CID87325534
Molecular FormulaC12H12ClFNO+
Molecular Weight240.68 g/mol
Exact Mass240.06
IUPAC Name7-chloro-2-cyclopropyl-5-fluoro-2-methyl-3H-isoindol-2-ium-1-one
SMILESC[N+]1(C2CC2)Cc2cc(F)cc(Cl)c2C1=O
InChIInChI=1S/C12H12ClFNO/c1-15(9-2-3-9)6-7-4-8(14)5-10(13)11(7)12(15)16/h4-5,9H,2-3,6H2,1H3/q+1
InChIKeyVTGCXDPTNXDMBK-UHFFFAOYSA-N
XLogP2.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.68
LogP ≤ 52.74
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

(+/-)-7-chloro-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-6(2H)-one
CID 11737032
6-chloro-2-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3H-isoindol-1-one
CID 10221298
(2-Chloro-4,5-difluorophenyl)-pyrrolidin-1-ylmethanone
CID 875976
7-chloro-2,3-dihydro-1H-isoindol-1-one
CID 22136835
4-chloro-2,3-dihydro-1H-isoindol-1-one
CID 53404273
(2-Chloro-4-fluorophenyl)-pyrrolidin-1-ylmethanone
CID 2412251
6-chloro-2-[(1-ethylpyrrolidin-2-yl)methyl]-3H-isoindol-1-one
CID 14975973
1-(2-Chloro-6-fluorobenzoyl)-2-(3-fluorophenyl)pyrrolidine
CID 50747030
(1R,5S)-8-azabicyclo[3.2.1]oct-2-en-8-yl(2-chloro-4-fluorophenyl)methanone
CID 73168740
N-methyl-4-chlorophthalimide
CID 246078
2-(2-Chloro-6-fluorobenzyl)isoindoline-1,3-dione
CID 893580
2-[(2-Chlorophenyl)methyl]isoindole-1,3-dione
CID 893733

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-cyclopropyl-5-fluoro-2-methyl-3H-isoindol-2-ium-1-one?
The IUPAC name of 7-chloro-2-cyclopropyl-5-fluoro-2-methyl-3H-isoindol-2-ium-1-one (CID 87325534) is 7-chloro-2-cyclopropyl-5-fluoro-2-methyl-3H-isoindol-2-ium-1-one.
What is the SMILES notation for 7-chloro-2-cyclopropyl-5-fluoro-2-methyl-3H-isoindol-2-ium-1-one?
The canonical SMILES for 7-chloro-2-cyclopropyl-5-fluoro-2-methyl-3H-isoindol-2-ium-1-one is C[N+]1(C2CC2)Cc2cc(F)cc(Cl)c2C1=O.
What is the InChIKey of 7-chloro-2-cyclopropyl-5-fluoro-2-methyl-3H-isoindol-2-ium-1-one?
The InChIKey is VTGCXDPTNXDMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFNO/c1-15(9-2-3-9)6-7-4-8(14)5-10(13)11(7)12(15)16/h4-5,9H,2-3,6H2,1H3/q+1.
What are the key properties of 7-chloro-2-cyclopropyl-5-fluoro-2-methyl-3H-isoindol-2-ium-1-one?
7-chloro-2-cyclopropyl-5-fluoro-2-methyl-3H-isoindol-2-ium-1-one has a molecular weight of 240.68 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-cyclopropyl-5-fluoro-2-methyl-3H-isoindol-2-ium-1-one is sourced from PubChem (CID 87325534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).