3,4-bis(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide

C15H24N2O3 — CID 139747970

IUPAC3,4-bis(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide
SMILESCC(C)CCC1=C(CCC(C)C)C(=O)N(C(N)=O)C1=O
InChIInChI=1S/C15H24N2O3/c1-9(2)5-7-11-12(8-6-10(3)4)14(19)17(13(11)18)15(16)20/h9-10H,5-8H2,1-4H3,(H2,16,20)
InChIKeyAASWXARJLJFZFF-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.60
Rot. Bonds6

About 3,4-bis(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide

3,4-bis(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide (PubChem CID 139747970) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3,4-bis(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide.

Molecular Properties

Compound Name3,4-bis(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide
PubChem CID139747970
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name3,4-bis(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide
SMILESCC(C)CCC1=C(CCC(C)C)C(=O)N(C(N)=O)C1=O
InChIInChI=1S/C15H24N2O3/c1-9(2)5-7-11-12(8-6-10(3)4)14(19)17(13(11)18)15(16)20/h9-10H,5-8H2,1-4H3,(H2,16,20)
InChIKeyAASWXARJLJFZFF-UHFFFAOYSA-N
XLogP2.60
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide?
The IUPAC name of 3,4-bis(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide (CID 139747970) is 3,4-bis(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide.
What is the SMILES notation for 3,4-bis(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide?
The canonical SMILES for 3,4-bis(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide is CC(C)CCC1=C(CCC(C)C)C(=O)N(C(N)=O)C1=O.
What is the InChIKey of 3,4-bis(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide?
The InChIKey is AASWXARJLJFZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-9(2)5-7-11-12(8-6-10(3)4)14(19)17(13(11)18)15(16)20/h9-10H,5-8H2,1-4H3,(H2,16,20).
What are the key properties of 3,4-bis(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide?
3,4-bis(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide has a molecular weight of 280.37 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide is sourced from PubChem (CID 139747970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).