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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Related Compounds

1-(4-hydroxybutan-2-yl)-3-methylpyrrole-2,5-dione
CID 83188112
2-(3-methyl-2,5-dioxopyrrol-1-yl)pentanedioic acid
CID 22403510
N,N-dimethyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanamide
CID 60976863
3-(6-methylheptan-2-yl)-1H-imidazol-2-one
CID 103125504
methyl 3-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoate
CID 60975925
1-heptan-2-ylpyrrole-2,5-dione
CID 22388775
3-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)pyrrole-2,5-dione
CID 113408640
3-methyl-1-[1-(3-methyl-2,5-dioxopyrrol-1-yl)-2-(3-methylphenyl)ethyl]pyrrole-2,5-dione
CID 154691686
5-(2,5-dioxopyrrol-1-yl)hexanoic acid
CID 23174647
3,4-dimethyl-1-pentan-2-ylpyrrole-2,5-dione
CID 90931087
6-chloro-5-methyl-3-(6-methylheptan-2-yl)-1H-pyrimidine-2,4-dione
CID 113404633
3-methyl-1-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]heptyl]pyrrole-2,5-dione
CID 135308237

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).