2-[(2-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C15H17NO3 — CID 114332817

IUPAC2-[(2-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1Cc1ccccc1O
InChIInChI=1S/C15H17NO3/c17-13-8-4-1-5-10(13)9-16-14(18)11-6-2-3-7-12(11)15(16)19/h1,4-5,8,11-12,17H,2-3,6-7,9H2
InChIKeyCEQGFXRRQJOURD-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.07
Rot. Bonds2

About 2-[(2-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[(2-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 114332817) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-[(2-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID114332817
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name2-[(2-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1Cc1ccccc1O
InChIInChI=1S/C15H17NO3/c17-13-8-4-1-5-10(13)9-16-14(18)11-6-2-3-7-12(11)15(16)19/h1,4-5,8,11-12,17H,2-3,6-7,9H2
InChIKeyCEQGFXRRQJOURD-UHFFFAOYSA-N
XLogP2.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(2-hydroxyphenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114332832
2-[[2-(aminomethyl)phenyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103980082
1-[(2-hydroxyphenyl)methyl]-3-methylpyrrolidine-2,5-dione
CID 114332824
2-[[2-(methylamino)-3-pyridinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513921
(3aR,7aR)-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9171115
3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-2-fluorobenzonitrile
CID 107115077
2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 17359933
2-[(4-aminophenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 60877631
(4aR,7aS)-2-[(2-hydroxyphenyl)methyl]-6-(naphthalen-1-ylmethyl)-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridine-5,7-dione
CID 142448433
2-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]acetic acid
CID 119218493
phenyl 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 8765517
(3aR,7aR)-2-[(2-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7917657

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[(2-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 114332817) is 2-[(2-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[(2-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[(2-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1Cc1ccccc1O.
What is the InChIKey of 2-[(2-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is CEQGFXRRQJOURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c17-13-8-4-1-5-10(13)9-16-14(18)11-6-2-3-7-12(11)15(16)19/h1,4-5,8,11-12,17H,2-3,6-7,9H2.
What are the key properties of 2-[(2-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[(2-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 259.30 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 114332817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).