1-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione

C14H15NO3 — CID 63312082

IUPAC1-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(Cc2cccc(CO)c2)C1=O
InChIInChI=1S/C14H15NO3/c1-9-10(2)14(18)15(13(9)17)7-11-4-3-5-12(6-11)8-16/h3-6,16H,7-8H2,1-2H3
InChIKeyWEVBDFKWASJUEU-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.38
Rot. Bonds3

About 1-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione

1-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 63312082) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione
PubChem CID63312082
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name1-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(Cc2cccc(CO)c2)C1=O
InChIInChI=1S/C14H15NO3/c1-9-10(2)14(18)15(13(9)17)7-11-4-3-5-12(6-11)8-16/h3-6,16H,7-8H2,1-2H3
InChIKeyWEVBDFKWASJUEU-UHFFFAOYSA-N
XLogP1.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(hydroxymethyl)phenyl]methyl]-4,4-dimethylpiperidine-2,6-dione
CID 63311734
[3-(pyrrol-1-ylmethyl)phenyl]methanol
CID 13287871
1-[3-(hydroxymethyl)phenyl]-3-methylpyrrole-2,5-dione
CID 61207713
2-[(3-aminophenyl)methyl]-4,7-dimethylisoindole-1,3-dione
CID 103429560
2-[(3-hydroxyphenyl)methyl]-5-methylisoindole-1,3-dione
CID 61018720
methyl 2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate
CID 22985467
1-[3-(hydroxymethyl)phenyl]-2,6-dimethylpyridin-4-one
CID 79884501
3-methyl-1-[(3-methylphenyl)methyl]pyrrole-2,5-dione
CID 60902619
1-[(3-methylphenyl)methyl]pyrrole-2,5-dione
CID 22989002
3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]propanoic acid
CID 18790661
ethane;[3-(morpholin-4-ylmethyl)phenyl]methanol
CID 164591484
(3aS,7aS)-2-[[3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98345775

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione (CID 63312082) is 1-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(Cc2cccc(CO)c2)C1=O.
What is the InChIKey of 1-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is WEVBDFKWASJUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-9-10(2)14(18)15(13(9)17)7-11-4-3-5-12(6-11)8-16/h3-6,16H,7-8H2,1-2H3.
What are the key properties of 1-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione?
1-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 245.28 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 63312082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).