2-(3-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C14H13NO3 — CID 139637939

IUPAC2-(3-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2C=CCCC2C(=O)N1c1cccc(O)c1
InChIInChI=1S/C14H13NO3/c16-10-5-3-4-9(8-10)15-13(17)11-6-1-2-7-12(11)14(15)18/h1,3-6,8,11-12,16H,2,7H2
InChIKeyFETATHVVBRSCDZ-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.85
Rot. Bonds1

About 2-(3-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione

2-(3-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 139637939) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID139637939
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name2-(3-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2C=CCCC2C(=O)N1c1cccc(O)c1
InChIInChI=1S/C14H13NO3/c16-10-5-3-4-9(8-10)15-13(17)11-6-1-2-7-12(11)14(15)18/h1,3-6,8,11-12,16H,2,7H2
InChIKeyFETATHVVBRSCDZ-UHFFFAOYSA-N
XLogP1.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.85
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

(3aR,7aR)-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 866454
(3aS,4R,7S,7aR)-2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 11896551
2-[4,6-bis(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)-1,3,5-triazin-2-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 70291973
2-(2-fluorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 18625313
5-chloro-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2870981
(1R,2S,6S,7R,8S,10S)-4-(3-hydroxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98143174
2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 69423228
1-(3-hydroxyphenyl)-3-methylpyrrolidine-2,5-dione
CID 61037815
[2-chloro-5-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)phenyl]-ethylphosphanyl-methyl-propylazanium
CID 54109770
(1R,2R,6S,7R)-4-(3-iodophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98081428
(1R,2S,6R,7S)-4-[3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99723273
(1R,2S,6S,7R)-4-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98118776

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(3-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 139637939) is 2-(3-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(3-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(3-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione is O=C1C2C=CCCC2C(=O)N1c1cccc(O)c1.
What is the InChIKey of 2-(3-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is FETATHVVBRSCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c16-10-5-3-4-9(8-10)15-13(17)11-6-1-2-7-12(11)14(15)18/h1,3-6,8,11-12,16H,2,7H2.
What are the key properties of 2-(3-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
2-(3-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 243.26 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 139637939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).