2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-5H-isoindol-5-ylium-1,3-dione

C17H11FNO2+ — CID 176755882

IUPAC2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-5H-isoindol-5-ylium-1,3-dione
SMILESO=C1C2=C(C=C[C+]=C2)C(=O)N1[C@H]1C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H11FNO2/c18-11-7-5-10(6-8-11)14-9-15(14)19-16(20)12-3-1-2-4-13(12)17(19)21/h1,3-8,14-15H,9H2/q+1/t14-,15+/m1/s1
InChIKeyGIIDBMWQRRYQEV-CABCVRRESA-N
MW280.28 g/mol
LogP2.28
Rot. Bonds2

About 2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-5H-isoindol-5-ylium-1,3-dione

2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-5H-isoindol-5-ylium-1,3-dione (PubChem CID 176755882) has the molecular formula C17H11FNO2+ and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-5H-isoindol-5-ylium-1,3-dione.

Molecular Properties

Compound Name2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-5H-isoindol-5-ylium-1,3-dione
PubChem CID176755882
Molecular FormulaC17H11FNO2+
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-5H-isoindol-5-ylium-1,3-dione
SMILESO=C1C2=C(C=C[C+]=C2)C(=O)N1[C@H]1C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H11FNO2/c18-11-7-5-10(6-8-11)14-9-15(14)19-16(20)12-3-1-2-4-13(12)17(19)21/h1,3-8,14-15H,9H2/q+1/t14-,15+/m1/s1
InChIKeyGIIDBMWQRRYQEV-CABCVRRESA-N
XLogP2.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]isoindole-1,3-dione
CID 155143259
2-(4-fluorophenyl)cyclopropane-1-carbonyl chloride
CID 45081780
cis-(5S,6R)-5,6-bis(4-fluorophenyl)cycloheptane-1,3-dione
CID 102257485
1-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]pyrrolidine-3,4-dicarboxamide;hydrochloride
CID 175158537
[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methanamine
CID 68928221
2-[6-(4-fluorophenyl)-3-pyridinyl]cyclopropane-1-carbonyl chloride
CID 87545136
3-[2-[6-(3,4,5-trifluorophenyl)-3-pyridinyl]cyclopropyl]imidazolidine-2,4-dione
CID 68824064
3-[(1S,2R)-2-[6-(3,4,5-trifluorophenyl)-3-pyridinyl]cyclopropyl]imidazolidine-2,4-dione
CID 59759849
N-chloro-1-[2-[4-(4-fluorophenyl)phenyl]cyclopropyl]methanamine
CID 89161826
3-[2-[6-(4-fluoro-2-methylphenyl)-3-pyridinyl]cyclopropyl]imidazolidine-2,4-dione
CID 68821924
1-fluoro-4-(2-methylsulfonylcyclopropyl)benzene
CID 102548747
2-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 66485215

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-5H-isoindol-5-ylium-1,3-dione?
The IUPAC name of 2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-5H-isoindol-5-ylium-1,3-dione (CID 176755882) is 2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-5H-isoindol-5-ylium-1,3-dione.
What is the SMILES notation for 2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-5H-isoindol-5-ylium-1,3-dione?
The canonical SMILES for 2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-5H-isoindol-5-ylium-1,3-dione is O=C1C2=C(C=C[C+]=C2)C(=O)N1[C@H]1C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-5H-isoindol-5-ylium-1,3-dione?
The InChIKey is GIIDBMWQRRYQEV-CABCVRRESA-N. The full InChI is InChI=1S/C17H11FNO2/c18-11-7-5-10(6-8-11)14-9-15(14)19-16(20)12-3-1-2-4-13(12)17(19)21/h1,3-8,14-15H,9H2/q+1/t14-,15+/m1/s1.
What are the key properties of 2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-5H-isoindol-5-ylium-1,3-dione?
2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-5H-isoindol-5-ylium-1,3-dione has a molecular weight of 280.28 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-5H-isoindol-5-ylium-1,3-dione is sourced from PubChem (CID 176755882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).