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

C9H13NO2 — CID 19068312

IUPAC1-butyl-3-methylpyrrole-2,5-dione
SMILESCCCCN1C(=O)C=C(C)C1=O
InChIInChI=1S/C9H13NO2/c1-3-4-5-10-8(11)6-7(2)9(10)12/h6H,3-5H2,1-2H3
InChIKeySBJYPVQJCWJSRK-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.10
Rot. Bonds3

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

1-butyl-3-methylpyrrole-2,5-dione (PubChem CID 19068312) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-butyl-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-butyl-3-methylpyrrole-2,5-dione
PubChem CID19068312
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-butyl-3-methylpyrrole-2,5-dione
SMILESCCCCN1C(=O)C=C(C)C1=O
InChIInChI=1S/C9H13NO2/c1-3-4-5-10-8(11)6-7(2)9(10)12/h6H,3-5H2,1-2H3
InChIKeySBJYPVQJCWJSRK-UHFFFAOYSA-N
XLogP1.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.10
H-Bond Donors ≤ 50
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 1-butyl-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-butyl-3-methylpyrrole-2,5-dione (CID 19068312) is 1-butyl-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-butyl-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-butyl-3-methylpyrrole-2,5-dione is CCCCN1C(=O)C=C(C)C1=O.
What is the InChIKey of 1-butyl-3-methylpyrrole-2,5-dione?
The InChIKey is SBJYPVQJCWJSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-4-5-10-8(11)6-7(2)9(10)12/h6H,3-5H2,1-2H3.
What are the key properties of 1-butyl-3-methylpyrrole-2,5-dione?
1-butyl-3-methylpyrrole-2,5-dione has a molecular weight of 167.21 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 19068312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).