3-[(2,4-dihydroxyphenyl)methyl]-1-methylpyrrolidine-2,5-dione

C12H13NO4 — CID 57388544

IUPAC3-[(2,4-dihydroxyphenyl)methyl]-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(Cc2ccc(O)cc2O)C1=O
InChIInChI=1S/C12H13NO4/c1-13-11(16)5-8(12(13)17)4-7-2-3-9(14)6-10(7)15/h2-3,6,8,14-15H,4-5H2,1H3
InChIKeyWKJCOCXIEIQNOM-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.65
Rot. Bonds2

About 3-[(2,4-dihydroxyphenyl)methyl]-1-methylpyrrolidine-2,5-dione

3-[(2,4-dihydroxyphenyl)methyl]-1-methylpyrrolidine-2,5-dione (PubChem CID 57388544) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-[(2,4-dihydroxyphenyl)methyl]-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(2,4-dihydroxyphenyl)methyl]-1-methylpyrrolidine-2,5-dione
PubChem CID57388544
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name3-[(2,4-dihydroxyphenyl)methyl]-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(Cc2ccc(O)cc2O)C1=O
InChIInChI=1S/C12H13NO4/c1-13-11(16)5-8(12(13)17)4-7-2-3-9(14)6-10(7)15/h2-3,6,8,14-15H,4-5H2,1H3
InChIKeyWKJCOCXIEIQNOM-UHFFFAOYSA-N
XLogP0.65
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.65
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

3-[(2,4-dihydroxyphenyl)methyl]-1-[2-(methoxymethyl)pyrrolidin-1-yl]pyrrolidine-2,5-dione
CID 57388216
3-benzyl-1-methylpyrrolidine-2,5-dione
CID 3064864
4-ethylbenzene-1,3-diol
CID 17927
1-methyl-3-(2-oxopropyl)pyrrolidine-2,5-dione
CID 156748607
1-methyl-3-phenacylpyrrolidine-2,5-dione
CID 71420234
5-[(2,4-dihydroxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 142730457
ethane;4-(fluoromethyl)benzene-1,3-diol
CID 172565118
4-(fluoromethyl)benzene-1,3-diol
CID 91883667
(3S)-3-benzyl-1-(3-hydroxyphenyl)pyrrolidine-2,5-dione
CID 1331425
(3R)-3-benzyl-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione
CID 804537
tert-butyl N-[[4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]phenyl]methyl]carbamate
CID 110457776
4-ethylbenzene-1,3-diol;methoxymethane
CID 70585876

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dihydroxyphenyl)methyl]-1-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-[(2,4-dihydroxyphenyl)methyl]-1-methylpyrrolidine-2,5-dione (CID 57388544) is 3-[(2,4-dihydroxyphenyl)methyl]-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(2,4-dihydroxyphenyl)methyl]-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[(2,4-dihydroxyphenyl)methyl]-1-methylpyrrolidine-2,5-dione is CN1C(=O)CC(Cc2ccc(O)cc2O)C1=O.
What is the InChIKey of 3-[(2,4-dihydroxyphenyl)methyl]-1-methylpyrrolidine-2,5-dione?
The InChIKey is WKJCOCXIEIQNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-13-11(16)5-8(12(13)17)4-7-2-3-9(14)6-10(7)15/h2-3,6,8,14-15H,4-5H2,1H3.
What are the key properties of 3-[(2,4-dihydroxyphenyl)methyl]-1-methylpyrrolidine-2,5-dione?
3-[(2,4-dihydroxyphenyl)methyl]-1-methylpyrrolidine-2,5-dione has a molecular weight of 235.24 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dihydroxyphenyl)methyl]-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 57388544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).