1-(4-hydroxybutan-2-yl)-3,4-dimethylpyrrole-2,5-dione

C10H15NO3 — CID 83186883

IUPAC1-(4-hydroxybutan-2-yl)-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(C(C)CCO)C1=O
InChIInChI=1S/C10H15NO3/c1-6(4-5-12)11-9(13)7(2)8(3)10(11)14/h6,12H,4-5H2,1-3H3
InChIKeyIGAULCPRGWZTTJ-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.46
Rot. Bonds3

About 1-(4-hydroxybutan-2-yl)-3,4-dimethylpyrrole-2,5-dione

1-(4-hydroxybutan-2-yl)-3,4-dimethylpyrrole-2,5-dione (PubChem CID 83186883) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 1-(4-hydroxybutan-2-yl)-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-hydroxybutan-2-yl)-3,4-dimethylpyrrole-2,5-dione
PubChem CID83186883
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name1-(4-hydroxybutan-2-yl)-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(C(C)CCO)C1=O
InChIInChI=1S/C10H15NO3/c1-6(4-5-12)11-9(13)7(2)8(3)10(11)14/h6,12H,4-5H2,1-3H3
InChIKeyIGAULCPRGWZTTJ-UHFFFAOYSA-N
XLogP0.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxybutan-2-yl)-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-(4-hydroxybutan-2-yl)-3,4-dimethylpyrrole-2,5-dione (CID 83186883) is 1-(4-hydroxybutan-2-yl)-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-(4-hydroxybutan-2-yl)-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-(4-hydroxybutan-2-yl)-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(C(C)CCO)C1=O.
What is the InChIKey of 1-(4-hydroxybutan-2-yl)-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is IGAULCPRGWZTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-6(4-5-12)11-9(13)7(2)8(3)10(11)14/h6,12H,4-5H2,1-3H3.
What are the key properties of 1-(4-hydroxybutan-2-yl)-3,4-dimethylpyrrole-2,5-dione?
1-(4-hydroxybutan-2-yl)-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 197.23 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutan-2-yl)-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 83186883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).