1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-4-methylpyrrolidin-2-one

C16H18N2O3 — CID 91503165

IUPAC1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-4-methylpyrrolidin-2-one
SMILESCc1cc(O)n(-c2cccc(N3CC(C)CC3=O)c2)c1O
InChIInChI=1S/C16H18N2O3/c1-10-6-14(19)17(9-10)12-4-3-5-13(8-12)18-15(20)7-11(2)16(18)21/h3-5,7-8,10,20-21H,6,9H2,1-2H3
InChIKeyZSMXUSWBQMZPRP-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.57
Rot. Bonds2

About 1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-4-methylpyrrolidin-2-one

1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-4-methylpyrrolidin-2-one (PubChem CID 91503165) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-4-methylpyrrolidin-2-one
PubChem CID91503165
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-4-methylpyrrolidin-2-one
SMILESCc1cc(O)n(-c2cccc(N3CC(C)CC3=O)c2)c1O
InChIInChI=1S/C16H18N2O3/c1-10-6-14(19)17(9-10)12-4-3-5-13(8-12)18-15(20)7-11(2)16(18)21/h3-5,7-8,10,20-21H,6,9H2,1-2H3
InChIKeyZSMXUSWBQMZPRP-UHFFFAOYSA-N
XLogP2.57
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(Diethylamino)phenyl]pyrrole-2,5-diol
CID 54420618
N-[3-[2-(2,5-dihydroxypyrrol-1-yl)ethyl-ethylamino]phenyl]acetamide
CID 54452280
3-(2,5-dihydroxypyrrol-1-yl)-N-hydroxy-2-methyl-3-oxo-N-phenylpropanamide
CID 57225835
1-[1-[4-Tert-butyl-1-(4-ethylphenyl)-2,5-dihydroxypyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one
CID 90780543
1-[1-(4-Tert-butyl-2,5-dihydroxy-1-phenylpyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one
CID 90930885
N-[5-[2-(2,5-dihydroxypyrrol-1-yl)ethyl-ethylamino]-2-methylphenyl]acetamide
CID 91014117
4-(3-ethyl-2,5-dihydroxypyrrol-1-yl)-N-[2-[methyl(propanoyl)amino]phenyl]butanamide
CID 91381429
N-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]acetamide
CID 91573340
1-[3-(2,5-Dihydroxy-3-methylpyrrol-1-yl)phenyl]-3-methylpyrrole-2,5-diol
CID 91590255
1-[4-(2,5-Dihydroxy-3-methylpyrrol-1-yl)phenyl]-3-methylpyrrole-2,5-diol
CID 123264530

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-4-methylpyrrolidin-2-one?
The IUPAC name of 1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-4-methylpyrrolidin-2-one (CID 91503165) is 1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-4-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-4-methylpyrrolidin-2-one?
The canonical SMILES for 1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-4-methylpyrrolidin-2-one is Cc1cc(O)n(-c2cccc(N3CC(C)CC3=O)c2)c1O.
What is the InChIKey of 1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-4-methylpyrrolidin-2-one?
The InChIKey is ZSMXUSWBQMZPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10-6-14(19)17(9-10)12-4-3-5-13(8-12)18-15(20)7-11(2)16(18)21/h3-5,7-8,10,20-21H,6,9H2,1-2H3.
What are the key properties of 1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-4-methylpyrrolidin-2-one?
1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-4-methylpyrrolidin-2-one has a molecular weight of 286.33 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-4-methylpyrrolidin-2-one is sourced from PubChem (CID 91503165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).