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

C9H12N2O3 — CID 139747998

IUPAC3-butyl-2,5-dioxopyrrole-1-carboxamide
SMILESCCCCC1=CC(=O)N(C(N)=O)C1=O
InChIInChI=1S/C9H12N2O3/c1-2-3-4-6-5-7(12)11(8(6)13)9(10)14/h5H,2-4H2,1H3,(H2,10,14)
InChIKeyMHKGHYLCVFYQOQ-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.55
Rot. Bonds3

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

3-butyl-2,5-dioxopyrrole-1-carboxamide (PubChem CID 139747998) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-butyl-2,5-dioxopyrrole-1-carboxamide.

Molecular Properties

Compound Name3-butyl-2,5-dioxopyrrole-1-carboxamide
PubChem CID139747998
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name3-butyl-2,5-dioxopyrrole-1-carboxamide
SMILESCCCCC1=CC(=O)N(C(N)=O)C1=O
InChIInChI=1S/C9H12N2O3/c1-2-3-4-6-5-7(12)11(8(6)13)9(10)14/h5H,2-4H2,1H3,(H2,10,14)
InChIKeyMHKGHYLCVFYQOQ-UHFFFAOYSA-N
XLogP0.55
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.55
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-butyl-2,5-dioxopyrrole-1-carboxamide?
The IUPAC name of 3-butyl-2,5-dioxopyrrole-1-carboxamide (CID 139747998) is 3-butyl-2,5-dioxopyrrole-1-carboxamide.
What is the SMILES notation for 3-butyl-2,5-dioxopyrrole-1-carboxamide?
The canonical SMILES for 3-butyl-2,5-dioxopyrrole-1-carboxamide is CCCCC1=CC(=O)N(C(N)=O)C1=O.
What is the InChIKey of 3-butyl-2,5-dioxopyrrole-1-carboxamide?
The InChIKey is MHKGHYLCVFYQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-2-3-4-6-5-7(12)11(8(6)13)9(10)14/h5H,2-4H2,1H3,(H2,10,14).
What are the key properties of 3-butyl-2,5-dioxopyrrole-1-carboxamide?
3-butyl-2,5-dioxopyrrole-1-carboxamide has a molecular weight of 196.21 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2,5-dioxopyrrole-1-carboxamide is sourced from PubChem (CID 139747998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).