3-butyl-4-hydroxy-1-methylpyrrole-2,5-dione

C9H13NO3 — CID 175140181

IUPAC3-butyl-4-hydroxy-1-methylpyrrole-2,5-dione
SMILESCCCCC1=C(O)C(=O)N(C)C1=O
InChIInChI=1S/C9H13NO3/c1-3-4-5-6-7(11)9(13)10(2)8(6)12/h11H,3-5H2,1-2H3
InChIKeyLOIYFUAQEYIJRL-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.99
Rot. Bonds3

About 3-butyl-4-hydroxy-1-methylpyrrole-2,5-dione

3-butyl-4-hydroxy-1-methylpyrrole-2,5-dione (PubChem CID 175140181) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-butyl-4-hydroxy-1-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-butyl-4-hydroxy-1-methylpyrrole-2,5-dione
PubChem CID175140181
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name3-butyl-4-hydroxy-1-methylpyrrole-2,5-dione
SMILESCCCCC1=C(O)C(=O)N(C)C1=O
InChIInChI=1S/C9H13NO3/c1-3-4-5-6-7(11)9(13)10(2)8(6)12/h11H,3-5H2,1-2H3
InChIKeyLOIYFUAQEYIJRL-UHFFFAOYSA-N
XLogP0.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.99
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

Hydroxy pentyl maleimide
CID 67068207
3-Butyl-1,4-dimethylpyrrole-2,5-dione
CID 101463233
3-hydroxy-1-propan-2-yl-4-propyl-2H-pyrrol-5-one
CID 101562023
4-butyl-3-hydroxy-1-propan-2-yl-2H-pyrrol-5-one
CID 139219090
1-butyl-3-hydroxy-4-propyl-2H-pyrrol-5-one
CID 139219093
1,4-dibutyl-3-hydroxy-2H-pyrrol-5-one
CID 139219094
1-tert-butyl-3-hydroxy-4-propyl-2H-pyrrol-5-one
CID 139219096
4-butyl-1-tert-butyl-3-hydroxy-2H-pyrrol-5-one
CID 139219097
1-tert-butyl-4-hexyl-3-hydroxy-2H-pyrrol-5-one
CID 139219098
3-Butyl-4-hydroxypyrrole-2,5-dione
CID 67068203
3-Hydroxy-1,4-dipropylpyrrole-2,5-dione
CID 69448318
4-butyl-1-(2,2-dimethylbutyl)-3-hydroxy-2H-pyrrol-5-one
CID 150151996

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-hydroxy-1-methylpyrrole-2,5-dione?
The IUPAC name of 3-butyl-4-hydroxy-1-methylpyrrole-2,5-dione (CID 175140181) is 3-butyl-4-hydroxy-1-methylpyrrole-2,5-dione.
What is the SMILES notation for 3-butyl-4-hydroxy-1-methylpyrrole-2,5-dione?
The canonical SMILES for 3-butyl-4-hydroxy-1-methylpyrrole-2,5-dione is CCCCC1=C(O)C(=O)N(C)C1=O.
What is the InChIKey of 3-butyl-4-hydroxy-1-methylpyrrole-2,5-dione?
The InChIKey is LOIYFUAQEYIJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-3-4-5-6-7(11)9(13)10(2)8(6)12/h11H,3-5H2,1-2H3.
What are the key properties of 3-butyl-4-hydroxy-1-methylpyrrole-2,5-dione?
3-butyl-4-hydroxy-1-methylpyrrole-2,5-dione has a molecular weight of 183.21 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-hydroxy-1-methylpyrrole-2,5-dione is sourced from PubChem (CID 175140181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).