2-(3-fluoro-4-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H12FNO3 — CID 64782040

IUPAC2-(3-fluoro-4-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1c1ccc(O)c(F)c1
InChIInChI=1S/C14H12FNO3/c15-11-7-8(5-6-12(11)17)16-13(18)9-3-1-2-4-10(9)14(16)19/h1-2,5-7,9-10,17H,3-4H2
InChIKeyWWAWNFPYZPOYLN-UHFFFAOYSA-N
MW261.25 g/mol
LogP1.99
Rot. Bonds1

About 2-(3-fluoro-4-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(3-fluoro-4-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 64782040) has the molecular formula C14H12FNO3 and a molecular weight of 261.25 g/mol. Its IUPAC name is 2-(3-fluoro-4-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-fluoro-4-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID64782040
Molecular FormulaC14H12FNO3
Molecular Weight261.25 g/mol
Exact Mass261.08
IUPAC Name2-(3-fluoro-4-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1c1ccc(O)c(F)c1
InChIInChI=1S/C14H12FNO3/c15-11-7-8(5-6-12(11)17)16-13(18)9-3-1-2-4-10(9)14(16)19/h1-2,5-7,9-10,17H,3-4H2
InChIKeyWWAWNFPYZPOYLN-UHFFFAOYSA-N
XLogP1.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4622011
1-(3-fluoro-4-hydroxyphenyl)-3,4-dimethylpyrrolidine-2,5-dione
CID 103500910
(3aR,7aR)-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 866454
4-(3-fluoro-4-hydroxyphenyl)morpholine-3,5-dione
CID 64781864
(3aS,7aR)-2-(3-bromo-4-chlorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 104963004
(3aS,7aR)-2-(3-bromo-4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 114262209
5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
CID 92694866
2-(4-bromophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3098854
2-(4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3114114
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 6923576
2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2900372
4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,2-dicarbonitrile
CID 107796103

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(3-fluoro-4-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 64782040) is 2-(3-fluoro-4-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(3-fluoro-4-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(3-fluoro-4-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1c1ccc(O)c(F)c1.
What is the InChIKey of 2-(3-fluoro-4-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is WWAWNFPYZPOYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3/c15-11-7-8(5-6-12(11)17)16-13(18)9-3-1-2-4-10(9)14(16)19/h1-2,5-7,9-10,17H,3-4H2.
What are the key properties of 2-(3-fluoro-4-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(3-fluoro-4-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 261.25 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 64782040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).