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

C10H15NO3 — CID 63266891

IUPAC1-(1-hydroxybutan-2-yl)-3,4-dimethylpyrrole-2,5-dione
SMILESCCC(CO)N1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C10H15NO3/c1-4-8(5-12)11-9(13)6(2)7(3)10(11)14/h8,12H,4-5H2,1-3H3
InChIKeyKRAZAVWTJCPRBV-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.46
Rot. Bonds3

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

1-(1-hydroxybutan-2-yl)-3,4-dimethylpyrrole-2,5-dione (PubChem CID 63266891) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 1-(1-hydroxybutan-2-yl)-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1-hydroxybutan-2-yl)-3,4-dimethylpyrrole-2,5-dione
PubChem CID63266891
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name1-(1-hydroxybutan-2-yl)-3,4-dimethylpyrrole-2,5-dione
SMILESCCC(CO)N1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C10H15NO3/c1-4-8(5-12)11-9(13)6(2)7(3)10(11)14/h8,12H,4-5H2,1-3H3
InChIKeyKRAZAVWTJCPRBV-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-(1-hydroxybutan-2-yl)-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-(1-hydroxybutan-2-yl)-3,4-dimethylpyrrole-2,5-dione (CID 63266891) is 1-(1-hydroxybutan-2-yl)-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-(1-hydroxybutan-2-yl)-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-(1-hydroxybutan-2-yl)-3,4-dimethylpyrrole-2,5-dione is CCC(CO)N1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 1-(1-hydroxybutan-2-yl)-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is KRAZAVWTJCPRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-4-8(5-12)11-9(13)6(2)7(3)10(11)14/h8,12H,4-5H2,1-3H3.
What are the key properties of 1-(1-hydroxybutan-2-yl)-3,4-dimethylpyrrole-2,5-dione?
1-(1-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-(1-hydroxybutan-2-yl)-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 63266891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).