2-butyl-5-fluoro-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C12H18FNO3 — CID 143035412

IUPAC2-butyl-5-fluoro-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCCCN1C(=O)C2CC(O)C(F)CC2C1=O
InChIInChI=1S/C12H18FNO3/c1-2-3-4-14-11(16)7-5-9(13)10(15)6-8(7)12(14)17/h7-10,15H,2-6H2,1H3
InChIKeyZDWQXTJMOGPAGI-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.88
Rot. Bonds3

About 2-butyl-5-fluoro-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-butyl-5-fluoro-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 143035412) has the molecular formula C12H18FNO3 and a molecular weight of 243.28 g/mol. Its IUPAC name is 2-butyl-5-fluoro-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-butyl-5-fluoro-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID143035412
Molecular FormulaC12H18FNO3
Molecular Weight243.28 g/mol
Exact Mass243.13
IUPAC Name2-butyl-5-fluoro-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCCCN1C(=O)C2CC(O)C(F)CC2C1=O
InChIInChI=1S/C12H18FNO3/c1-2-3-4-14-11(16)7-5-9(13)10(15)6-8(7)12(14)17/h7-10,15H,2-6H2,1H3
InChIKeyZDWQXTJMOGPAGI-UHFFFAOYSA-N
XLogP0.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-butyl-5-fluoro-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

4-Ethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
CID 20569169
(1aR,2aR,5aS,6aS)-4-ethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
CID 101788562
(1aS,2aR,5aS,6aR)-4-ethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
CID 101788567
(1aS,6aR)-4-ethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
CID 134835342
4-Butyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
CID 14228067
5-Hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 89276547
6-methoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 91348121
(3aR,5S,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one
CID 134380152
(3aR,5R,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one
CID 134380153
(3aR,5R,7aS)-5-hydroxy-2-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 134380155
(3aR,5R,7aS)-5-hydroxy-2-(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 134380156
(3aR,5R,7aS)-5-hydroxy-2-propyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 134380159

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-fluoro-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-butyl-5-fluoro-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 143035412) is 2-butyl-5-fluoro-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-butyl-5-fluoro-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-butyl-5-fluoro-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CCCCN1C(=O)C2CC(O)C(F)CC2C1=O.
What is the InChIKey of 2-butyl-5-fluoro-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is ZDWQXTJMOGPAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO3/c1-2-3-4-14-11(16)7-5-9(13)10(15)6-8(7)12(14)17/h7-10,15H,2-6H2,1H3.
What are the key properties of 2-butyl-5-fluoro-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-butyl-5-fluoro-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 243.28 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-fluoro-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 143035412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).