benzene-1,3,5-triol;2-(2-hydroxyethyl)isoindole-1,3-dione

C16H15NO6 — CID 139145891

IUPACbenzene-1,3,5-triol;2-(2-hydroxyethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCO.Oc1cc(O)cc(O)c1
InChIInChI=1S/C10H9NO3.C6H6O3/c12-6-5-11-9(13)7-3-1-2-4-8(7)10(11)14;7-4-1-5(8)3-6(9)2-4/h1-4,12H,5-6H2;1-3,7-9H
InChIKeyPIVUMFWVSPTOEW-UHFFFAOYSA-N
MW317.30 g/mol
LogP1.08
Rot. Bonds2

About benzene-1,3,5-triol;2-(2-hydroxyethyl)isoindole-1,3-dione

benzene-1,3,5-triol;2-(2-hydroxyethyl)isoindole-1,3-dione (PubChem CID 139145891) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is benzene-1,3,5-triol;2-(2-hydroxyethyl)isoindole-1,3-dione.

Molecular Properties

Compound Namebenzene-1,3,5-triol;2-(2-hydroxyethyl)isoindole-1,3-dione
PubChem CID139145891
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Namebenzene-1,3,5-triol;2-(2-hydroxyethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCO.Oc1cc(O)cc(O)c1
InChIInChI=1S/C10H9NO3.C6H6O3/c12-6-5-11-9(13)7-3-1-2-4-8(7)10(11)14;7-4-1-5(8)3-6(9)2-4/h1-4,12H,5-6H2;1-3,7-9H
InChIKeyPIVUMFWVSPTOEW-UHFFFAOYSA-N
XLogP1.08
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[2-(2-hydroxyethylamino)ethyl]isoindole-1,3-dione
CID 39733476
5-chloro-2-(2-hydroxyethyl)isoindole-1,3-dione
CID 13321636
5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;2-(2-hydroxyethyl)-5-[2-(2-hydroxyethyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 159596878
(3E)-3-benzylidene-2-(2-hydroxyethyl)isoindol-1-one
CID 177425418
2-[2-(3-hydroxypropylsulfanyl)ethyl]isoindole-1,3-dione
CID 66115003
2-[3-(4-hydroxyphenyl)propyl]isoindole-1,3-dione
CID 58707349
2-(2-hydroperoxyethyl)isoindole-1,3-dione
CID 144780934
2-(2-aminoethyl)isoindole-1,3-dione;hydrochloride
CID 22063849
hydron;2-propylisoindole-1,3-dione
CID 174827386
2-(1,3-dioxoisoindol-2-yl)ethanesulfinic acid
CID 14447519

Frequently Asked Questions

What is the IUPAC name of benzene-1,3,5-triol;2-(2-hydroxyethyl)isoindole-1,3-dione?
The IUPAC name of benzene-1,3,5-triol;2-(2-hydroxyethyl)isoindole-1,3-dione (CID 139145891) is benzene-1,3,5-triol;2-(2-hydroxyethyl)isoindole-1,3-dione.
What is the SMILES notation for benzene-1,3,5-triol;2-(2-hydroxyethyl)isoindole-1,3-dione?
The canonical SMILES for benzene-1,3,5-triol;2-(2-hydroxyethyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCO.Oc1cc(O)cc(O)c1.
What is the InChIKey of benzene-1,3,5-triol;2-(2-hydroxyethyl)isoindole-1,3-dione?
The InChIKey is PIVUMFWVSPTOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3.C6H6O3/c12-6-5-11-9(13)7-3-1-2-4-8(7)10(11)14;7-4-1-5(8)3-6(9)2-4/h1-4,12H,5-6H2;1-3,7-9H.
What are the key properties of benzene-1,3,5-triol;2-(2-hydroxyethyl)isoindole-1,3-dione?
benzene-1,3,5-triol;2-(2-hydroxyethyl)isoindole-1,3-dione has a molecular weight of 317.30 g/mol, XLogP of 1.08, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3,5-triol;2-(2-hydroxyethyl)isoindole-1,3-dione is sourced from PubChem (CID 139145891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).