3-octyl-2,5-dioxopyrrole-1-carboxamide

C13H20N2O3 — CID 139747978

IUPAC3-octyl-2,5-dioxopyrrole-1-carboxamide
SMILESCCCCCCCCC1=CC(=O)N(C(N)=O)C1=O
InChIInChI=1S/C13H20N2O3/c1-2-3-4-5-6-7-8-10-9-11(16)15(12(10)17)13(14)18/h9H,2-8H2,1H3,(H2,14,18)
InChIKeyIFDGHBHEUHFTQJ-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.11
Rot. Bonds7

About 3-octyl-2,5-dioxopyrrole-1-carboxamide

3-octyl-2,5-dioxopyrrole-1-carboxamide (PubChem CID 139747978) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-octyl-2,5-dioxopyrrole-1-carboxamide.

Molecular Properties

Compound Name3-octyl-2,5-dioxopyrrole-1-carboxamide
PubChem CID139747978
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-octyl-2,5-dioxopyrrole-1-carboxamide
SMILESCCCCCCCCC1=CC(=O)N(C(N)=O)C1=O
InChIInChI=1S/C13H20N2O3/c1-2-3-4-5-6-7-8-10-9-11(16)15(12(10)17)13(14)18/h9H,2-8H2,1H3,(H2,14,18)
InChIKeyIFDGHBHEUHFTQJ-UHFFFAOYSA-N
XLogP2.11
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-octyl-2,5-dioxopyrrole-1-carboxamide?
The IUPAC name of 3-octyl-2,5-dioxopyrrole-1-carboxamide (CID 139747978) is 3-octyl-2,5-dioxopyrrole-1-carboxamide.
What is the SMILES notation for 3-octyl-2,5-dioxopyrrole-1-carboxamide?
The canonical SMILES for 3-octyl-2,5-dioxopyrrole-1-carboxamide is CCCCCCCCC1=CC(=O)N(C(N)=O)C1=O.
What is the InChIKey of 3-octyl-2,5-dioxopyrrole-1-carboxamide?
The InChIKey is IFDGHBHEUHFTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-2-3-4-5-6-7-8-10-9-11(16)15(12(10)17)13(14)18/h9H,2-8H2,1H3,(H2,14,18).
What are the key properties of 3-octyl-2,5-dioxopyrrole-1-carboxamide?
3-octyl-2,5-dioxopyrrole-1-carboxamide has a molecular weight of 252.31 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyl-2,5-dioxopyrrole-1-carboxamide is sourced from PubChem (CID 139747978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).