3-methyl-1-(6-methylheptan-2-yl)pyrrole-2,5-dione

C13H21NO2 — CID 60976527

IUPAC3-methyl-1-(6-methylheptan-2-yl)pyrrole-2,5-dione
SMILESCC1=CC(=O)N(C(C)CCCC(C)C)C1=O
InChIInChI=1S/C13H21NO2/c1-9(2)6-5-7-11(4)14-12(15)8-10(3)13(14)16/h8-9,11H,5-7H2,1-4H3
InChIKeyLTGITMTXBHQYQJ-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.52
Rot. Bonds5

About 3-methyl-1-(6-methylheptan-2-yl)pyrrole-2,5-dione

3-methyl-1-(6-methylheptan-2-yl)pyrrole-2,5-dione (PubChem CID 60976527) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-methyl-1-(6-methylheptan-2-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-(6-methylheptan-2-yl)pyrrole-2,5-dione
PubChem CID60976527
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3-methyl-1-(6-methylheptan-2-yl)pyrrole-2,5-dione
SMILESCC1=CC(=O)N(C(C)CCCC(C)C)C1=O
InChIInChI=1S/C13H21NO2/c1-9(2)6-5-7-11(4)14-12(15)8-10(3)13(14)16/h8-9,11H,5-7H2,1-4H3
InChIKeyLTGITMTXBHQYQJ-UHFFFAOYSA-N
XLogP2.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.52
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 3-methyl-1-(6-methylheptan-2-yl)pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-(6-methylheptan-2-yl)pyrrole-2,5-dione (CID 60976527) is 3-methyl-1-(6-methylheptan-2-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-(6-methylheptan-2-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-(6-methylheptan-2-yl)pyrrole-2,5-dione is CC1=CC(=O)N(C(C)CCCC(C)C)C1=O.
What is the InChIKey of 3-methyl-1-(6-methylheptan-2-yl)pyrrole-2,5-dione?
The InChIKey is LTGITMTXBHQYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-9(2)6-5-7-11(4)14-12(15)8-10(3)13(14)16/h8-9,11H,5-7H2,1-4H3.
What are the key properties of 3-methyl-1-(6-methylheptan-2-yl)pyrrole-2,5-dione?
3-methyl-1-(6-methylheptan-2-yl)pyrrole-2,5-dione has a molecular weight of 223.32 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(6-methylheptan-2-yl)pyrrole-2,5-dione is sourced from PubChem (CID 60976527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).