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

C9H13NO2 — CID 67068202

IUPAC3-butyl-4-methylpyrrole-2,5-dione
SMILESCCCCC1=C(C)C(=O)NC1=O
InChIInChI=1S/C9H13NO2/c1-3-4-5-7-6(2)8(11)10-9(7)12/h3-5H2,1-2H3,(H,10,11,12)
InChIKeyJKLUKLCVTCIHLL-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.15
Rot. Bonds3

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

3-butyl-4-methylpyrrole-2,5-dione (PubChem CID 67068202) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-butyl-4-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-butyl-4-methylpyrrole-2,5-dione
PubChem CID67068202
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-butyl-4-methylpyrrole-2,5-dione
SMILESCCCCC1=C(C)C(=O)NC1=O
InChIInChI=1S/C9H13NO2/c1-3-4-5-7-6(2)8(11)10-9(7)12/h3-5H2,1-2H3,(H,10,11,12)
InChIKeyJKLUKLCVTCIHLL-UHFFFAOYSA-N
XLogP1.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-methylpyrrole-2,5-dione?
The IUPAC name of 3-butyl-4-methylpyrrole-2,5-dione (CID 67068202) is 3-butyl-4-methylpyrrole-2,5-dione.
What is the SMILES notation for 3-butyl-4-methylpyrrole-2,5-dione?
The canonical SMILES for 3-butyl-4-methylpyrrole-2,5-dione is CCCCC1=C(C)C(=O)NC1=O.
What is the InChIKey of 3-butyl-4-methylpyrrole-2,5-dione?
The InChIKey is JKLUKLCVTCIHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-4-5-7-6(2)8(11)10-9(7)12/h3-5H2,1-2H3,(H,10,11,12).
What are the key properties of 3-butyl-4-methylpyrrole-2,5-dione?
3-butyl-4-methylpyrrole-2,5-dione has a molecular weight of 167.21 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-methylpyrrole-2,5-dione is sourced from PubChem (CID 67068202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).