1'-but-2-ynyl-6-fluorospiro[2H-isoindole-3,3'-pyrrolidine]-1,2'-dione

C15H13FN2O2 — CID 175995912

IUPAC1'-but-2-ynyl-6-fluorospiro[2H-isoindole-3,3'-pyrrolidine]-1,2'-dione
SMILESCC#CCN1CCC2(NC(=O)c3cc(F)ccc32)C1=O
InChIInChI=1S/C15H13FN2O2/c1-2-3-7-18-8-6-15(14(18)20)12-5-4-10(16)9-11(12)13(19)17-15/h4-5,9H,6-8H2,1H3,(H,17,19)
InChIKeyQXKCROIVFLZYJP-UHFFFAOYSA-N
MW272.28 g/mol
LogP1.02
Rot. Bonds1

About 1'-but-2-ynyl-6-fluorospiro[2H-isoindole-3,3'-pyrrolidine]-1,2'-dione

1'-but-2-ynyl-6-fluorospiro[2H-isoindole-3,3'-pyrrolidine]-1,2'-dione (PubChem CID 175995912) has the molecular formula C15H13FN2O2 and a molecular weight of 272.28 g/mol. Its IUPAC name is 1'-but-2-ynyl-6-fluorospiro[2H-isoindole-3,3'-pyrrolidine]-1,2'-dione.

Molecular Properties

Compound Name1'-but-2-ynyl-6-fluorospiro[2H-isoindole-3,3'-pyrrolidine]-1,2'-dione
PubChem CID175995912
Molecular FormulaC15H13FN2O2
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Name1'-but-2-ynyl-6-fluorospiro[2H-isoindole-3,3'-pyrrolidine]-1,2'-dione
SMILESCC#CCN1CCC2(NC(=O)c3cc(F)ccc32)C1=O
InChIInChI=1S/C15H13FN2O2/c1-2-3-7-18-8-6-15(14(18)20)12-5-4-10(16)9-11(12)13(19)17-15/h4-5,9H,6-8H2,1H3,(H,17,19)
InChIKeyQXKCROIVFLZYJP-UHFFFAOYSA-N
XLogP1.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-1',4-dimethylspiro[2H-isoindole-3,3'-pyrrolidine]-1,2'-dione
CID 169003761
2-(4-but-2-ynyl-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5-fluoroisoindole-1,3-dione;ethane
CID 142521702
(6R)-1'-but-2-ynyl-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide
CID 122616387
1'-(3,5-dimethylbenzoyl)-1-ethyl-6-fluorospiro[3H-quinazoline-2,4'-piperidine]-4-one
CID 53169465
4-ethyl-6-fluoro-1,3-dihydroquinoxalin-2-one
CID 79296211
3-but-2-ynyl-5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-one
CID 95559227
2-[8-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile
CID 94753367
3-but-2-ynyl-5-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 45199955
3-fluoro-9,9-dimethylfluorene
CID 130217991
1-[(2-chloro-5-fluorophenyl)methyl]-3-ethyl-3-methylpiperazine-2,5-dione
CID 102620935
2-(5-fluoro-1-methyl-3-oxo-2H-inden-1-yl)acetic acid
CID 10822899
(5S)-3-[[(1R)-2,2-dichlorocyclopropyl]methyl]-5-(2,5-difluorophenyl)-5-methylimidazolidine-2,4-dione
CID 30343761

Frequently Asked Questions

What is the IUPAC name of 1'-but-2-ynyl-6-fluorospiro[2H-isoindole-3,3'-pyrrolidine]-1,2'-dione?
The IUPAC name of 1'-but-2-ynyl-6-fluorospiro[2H-isoindole-3,3'-pyrrolidine]-1,2'-dione (CID 175995912) is 1'-but-2-ynyl-6-fluorospiro[2H-isoindole-3,3'-pyrrolidine]-1,2'-dione.
What is the SMILES notation for 1'-but-2-ynyl-6-fluorospiro[2H-isoindole-3,3'-pyrrolidine]-1,2'-dione?
The canonical SMILES for 1'-but-2-ynyl-6-fluorospiro[2H-isoindole-3,3'-pyrrolidine]-1,2'-dione is CC#CCN1CCC2(NC(=O)c3cc(F)ccc32)C1=O.
What is the InChIKey of 1'-but-2-ynyl-6-fluorospiro[2H-isoindole-3,3'-pyrrolidine]-1,2'-dione?
The InChIKey is QXKCROIVFLZYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2/c1-2-3-7-18-8-6-15(14(18)20)12-5-4-10(16)9-11(12)13(19)17-15/h4-5,9H,6-8H2,1H3,(H,17,19).
What are the key properties of 1'-but-2-ynyl-6-fluorospiro[2H-isoindole-3,3'-pyrrolidine]-1,2'-dione?
1'-but-2-ynyl-6-fluorospiro[2H-isoindole-3,3'-pyrrolidine]-1,2'-dione has a molecular weight of 272.28 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-but-2-ynyl-6-fluorospiro[2H-isoindole-3,3'-pyrrolidine]-1,2'-dione is sourced from PubChem (CID 175995912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).