3-(2-methylbutyl)pyrrole-2,5-dione

C9H13NO2 — CID 121483352

IUPAC3-(2-methylbutyl)pyrrole-2,5-dione
SMILESCCC(C)CC1=CC(=O)NC1=O
InChIInChI=1S/C9H13NO2/c1-3-6(2)4-7-5-8(11)10-9(7)12/h5-6H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyIGMPUGLMFIITRI-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.01
Rot. Bonds3

About 3-(2-methylbutyl)pyrrole-2,5-dione

3-(2-methylbutyl)pyrrole-2,5-dione (PubChem CID 121483352) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-(2-methylbutyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-methylbutyl)pyrrole-2,5-dione
PubChem CID121483352
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-(2-methylbutyl)pyrrole-2,5-dione
SMILESCCC(C)CC1=CC(=O)NC1=O
InChIInChI=1S/C9H13NO2/c1-3-6(2)4-7-5-8(11)10-9(7)12/h5-6H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyIGMPUGLMFIITRI-UHFFFAOYSA-N
XLogP1.01
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 ≤ 51.01
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-(2-methylbutyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2-methylbutyl)pyrrole-2,5-dione (CID 121483352) is 3-(2-methylbutyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2-methylbutyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2-methylbutyl)pyrrole-2,5-dione is CCC(C)CC1=CC(=O)NC1=O.
What is the InChIKey of 3-(2-methylbutyl)pyrrole-2,5-dione?
The InChIKey is IGMPUGLMFIITRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-6(2)4-7-5-8(11)10-9(7)12/h5-6H,3-4H2,1-2H3,(H,10,11,12).
What are the key properties of 3-(2-methylbutyl)pyrrole-2,5-dione?
3-(2-methylbutyl)pyrrole-2,5-dione has a molecular weight of 167.21 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutyl)pyrrole-2,5-dione is sourced from PubChem (CID 121483352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).