5-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione

C15H17NO4 — CID 171422461

IUPAC5-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione
SMILESO=C1c2ccc(O)cc2C(=O)N1C1CCC(CO)CC1
InChIInChI=1S/C15H17NO4/c17-8-9-1-3-10(4-2-9)16-14(19)12-6-5-11(18)7-13(12)15(16)20/h5-7,9-10,17-18H,1-4,8H2
InChIKeyHQBPXOJFXAVIAJ-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.54
Rot. Bonds2

About 5-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione

5-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione (PubChem CID 171422461) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 5-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione
PubChem CID171422461
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name5-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione
SMILESO=C1c2ccc(O)cc2C(=O)N1C1CCC(CO)CC1
InChIInChI=1S/C15H17NO4/c17-8-9-1-3-10(4-2-9)16-14(19)12-6-5-11(18)7-13(12)15(16)20/h5-7,9-10,17-18H,1-4,8H2
InChIKeyHQBPXOJFXAVIAJ-UHFFFAOYSA-N
XLogP1.54
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(4-ethylcyclohexyl)isoindole-1,3-dione
CID 61470075
2-(2,4-dioxocyclohexyl)-5-hydroxyisoindole-1,3-dione
CID 161197448
5-bromo-2-(4-oxocyclohexyl)isoindole-1,3-dione
CID 79670650
5-hydroxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 142596962
(2S)-N-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 118764186
2-cyclopropyl-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]isoindole-1,3-dione
CID 168558901
2-cyclopropyl-5-methyl-3-methylideneisoindol-1-one
CID 142829652
4-[2-(4-aminocyclohexyl)-1,3-dioxoisoindole-5-carbonyl]phthalic acid
CID 177481847
1-cyclopropylethyl 2-cyclopropyl-1,3-dioxoisoindole-5-carboxylate
CID 75417597
5-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-cyclopropylisoindole-1,3-dione
CID 96534422
2-cyclohexyl-5-[2-(4-methylphenyl)ethyl]isoindole-1,3-dione
CID 59545457
6-(4-ethylcyclohexyl)-13-[4-(trifluoromethyl)cyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 59469720

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione?
The IUPAC name of 5-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione (CID 171422461) is 5-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione.
What is the SMILES notation for 5-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione?
The canonical SMILES for 5-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione is O=C1c2ccc(O)cc2C(=O)N1C1CCC(CO)CC1.
What is the InChIKey of 5-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione?
The InChIKey is HQBPXOJFXAVIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c17-8-9-1-3-10(4-2-9)16-14(19)12-6-5-11(18)7-13(12)15(16)20/h5-7,9-10,17-18H,1-4,8H2.
What are the key properties of 5-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione?
5-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione has a molecular weight of 275.30 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione is sourced from PubChem (CID 171422461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).