3,4-dibutyl-2,5-dioxopyrrole-1-carboxamide

C13H20N2O3 — CID 139747997

IUPAC3,4-dibutyl-2,5-dioxopyrrole-1-carboxamide
SMILESCCCCC1=C(CCCC)C(=O)N(C(N)=O)C1=O
InChIInChI=1S/C13H20N2O3/c1-3-5-7-9-10(8-6-4-2)12(17)15(11(9)16)13(14)18/h3-8H2,1-2H3,(H2,14,18)
InChIKeyIIVVRWHARMFKET-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.11
Rot. Bonds6

About 3,4-dibutyl-2,5-dioxopyrrole-1-carboxamide

3,4-dibutyl-2,5-dioxopyrrole-1-carboxamide (PubChem CID 139747997) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3,4-dibutyl-2,5-dioxopyrrole-1-carboxamide.

Molecular Properties

Compound Name3,4-dibutyl-2,5-dioxopyrrole-1-carboxamide
PubChem CID139747997
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3,4-dibutyl-2,5-dioxopyrrole-1-carboxamide
SMILESCCCCC1=C(CCCC)C(=O)N(C(N)=O)C1=O
InChIInChI=1S/C13H20N2O3/c1-3-5-7-9-10(8-6-4-2)12(17)15(11(9)16)13(14)18/h3-8H2,1-2H3,(H2,14,18)
InChIKeyIIVVRWHARMFKET-UHFFFAOYSA-N
XLogP2.11
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.11
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-dibutyl-2,5-dioxopyrrole-1-carboxamide?
The IUPAC name of 3,4-dibutyl-2,5-dioxopyrrole-1-carboxamide (CID 139747997) is 3,4-dibutyl-2,5-dioxopyrrole-1-carboxamide.
What is the SMILES notation for 3,4-dibutyl-2,5-dioxopyrrole-1-carboxamide?
The canonical SMILES for 3,4-dibutyl-2,5-dioxopyrrole-1-carboxamide is CCCCC1=C(CCCC)C(=O)N(C(N)=O)C1=O.
What is the InChIKey of 3,4-dibutyl-2,5-dioxopyrrole-1-carboxamide?
The InChIKey is IIVVRWHARMFKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-5-7-9-10(8-6-4-2)12(17)15(11(9)16)13(14)18/h3-8H2,1-2H3,(H2,14,18).
What are the key properties of 3,4-dibutyl-2,5-dioxopyrrole-1-carboxamide?
3,4-dibutyl-2,5-dioxopyrrole-1-carboxamide has a molecular weight of 252.31 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutyl-2,5-dioxopyrrole-1-carboxamide is sourced from PubChem (CID 139747997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).