1,3-dimethyl-4-(3-methylbutyl)pyrrole-2,5-dione

C11H17NO2 — CID 166766720

IUPAC1,3-dimethyl-4-(3-methylbutyl)pyrrole-2,5-dione
SMILESCC1=C(CCC(C)C)C(=O)N(C)C1=O
InChIInChI=1S/C11H17NO2/c1-7(2)5-6-9-8(3)10(13)12(4)11(9)14/h7H,5-6H2,1-4H3
InChIKeyLYUJWJFRHVDUNZ-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.74
Rot. Bonds3

About 1,3-dimethyl-4-(3-methylbutyl)pyrrole-2,5-dione

1,3-dimethyl-4-(3-methylbutyl)pyrrole-2,5-dione (PubChem CID 166766720) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 1,3-dimethyl-4-(3-methylbutyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1,3-dimethyl-4-(3-methylbutyl)pyrrole-2,5-dione
PubChem CID166766720
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name1,3-dimethyl-4-(3-methylbutyl)pyrrole-2,5-dione
SMILESCC1=C(CCC(C)C)C(=O)N(C)C1=O
InChIInChI=1S/C11H17NO2/c1-7(2)5-6-9-8(3)10(13)12(4)11(9)14/h7H,5-6H2,1-4H3
InChIKeyLYUJWJFRHVDUNZ-UHFFFAOYSA-N
XLogP1.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.74
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

2-Hexyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrole-1,3-dione
CID 57090950
1-Methyl-3,4-di(propan-2-yl)pyrrole-2,5-dione
CID 14736439
3-Butyl-1,4-dimethylpyrrole-2,5-dione
CID 101463233
2-chloro-1-N,1-N,3-N,3-N-tetramethylcyclopentene-1,3-dicarboxamide
CID 134918000
2-Hexyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]pyrrole-1,3-dione
CID 139238508
2-Hexyl-5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 139238509
N,N,3-trimethylcyclopentene-1-carboxamide
CID 12779739
1-Methyl-3-(3-methylbutyl)pyrrole-2,5-dione
CID 22388774
4,5-ditert-butyl-1-methyl-3H-pyridine-2,6-dione
CID 23592085
5-tert-butyl-1-methyl-4-propan-2-yl-3H-pyridine-2,6-dione
CID 23600268
4-tert-butyl-1,5-dimethyl-3H-pyridine-2,6-dione
CID 53713288
5-tert-butyl-1-methyl-6-propan-2-yl-3,4-dihydro-2H-azepin-7-one
CID 58414418

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-(3-methylbutyl)pyrrole-2,5-dione?
The IUPAC name of 1,3-dimethyl-4-(3-methylbutyl)pyrrole-2,5-dione (CID 166766720) is 1,3-dimethyl-4-(3-methylbutyl)pyrrole-2,5-dione.
What is the SMILES notation for 1,3-dimethyl-4-(3-methylbutyl)pyrrole-2,5-dione?
The canonical SMILES for 1,3-dimethyl-4-(3-methylbutyl)pyrrole-2,5-dione is CC1=C(CCC(C)C)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-4-(3-methylbutyl)pyrrole-2,5-dione?
The InChIKey is LYUJWJFRHVDUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-7(2)5-6-9-8(3)10(13)12(4)11(9)14/h7H,5-6H2,1-4H3.
What are the key properties of 1,3-dimethyl-4-(3-methylbutyl)pyrrole-2,5-dione?
1,3-dimethyl-4-(3-methylbutyl)pyrrole-2,5-dione has a molecular weight of 195.26 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-(3-methylbutyl)pyrrole-2,5-dione is sourced from PubChem (CID 166766720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).