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

C11H16N2O3 — CID 139747984

IUPAC3-hexyl-2,5-dioxopyrrole-1-carboxamide
SMILESCCCCCCC1=CC(=O)N(C(N)=O)C1=O
InChIInChI=1S/C11H16N2O3/c1-2-3-4-5-6-8-7-9(14)13(10(8)15)11(12)16/h7H,2-6H2,1H3,(H2,12,16)
InChIKeyMJXAWOGMQZWUKM-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.33
Rot. Bonds5

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

3-hexyl-2,5-dioxopyrrole-1-carboxamide (PubChem CID 139747984) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-hexyl-2,5-dioxopyrrole-1-carboxamide.

Molecular Properties

Compound Name3-hexyl-2,5-dioxopyrrole-1-carboxamide
PubChem CID139747984
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name3-hexyl-2,5-dioxopyrrole-1-carboxamide
SMILESCCCCCCC1=CC(=O)N(C(N)=O)C1=O
InChIInChI=1S/C11H16N2O3/c1-2-3-4-5-6-8-7-9(14)13(10(8)15)11(12)16/h7H,2-6H2,1H3,(H2,12,16)
InChIKeyMJXAWOGMQZWUKM-UHFFFAOYSA-N
XLogP1.33
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.33
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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Related Compounds

Urea, 1-(2-ethylideneheptanoyl)-
CID 6366651
Urea, 1-(2-ethylidenehexanoyl)-
CID 6437787
3-Octadecylpyrrole-2,5-dione
CID 19810759
Octylmaleimide
CID 21880496
Hexylmaleimide
CID 21880509
Hexamethylene-bis-maleimide
CID 22989081
N-Carbamoyl-2-ethylidenehexanamide
CID 113609
3-Pentadecylpyrrole-2,5-dione
CID 15598201
3-Decylpyrrole-2,5-dione
CID 20467084
3-Tetradecylpyrrole-2,5-dione
CID 21332570
3-Undecylpyrrole-2,5-dione
CID 21396932
3-Nonylpyrrole-2,5-dione
CID 21436820

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-2,5-dioxopyrrole-1-carboxamide?
The IUPAC name of 3-hexyl-2,5-dioxopyrrole-1-carboxamide (CID 139747984) is 3-hexyl-2,5-dioxopyrrole-1-carboxamide.
What is the SMILES notation for 3-hexyl-2,5-dioxopyrrole-1-carboxamide?
The canonical SMILES for 3-hexyl-2,5-dioxopyrrole-1-carboxamide is CCCCCCC1=CC(=O)N(C(N)=O)C1=O.
What is the InChIKey of 3-hexyl-2,5-dioxopyrrole-1-carboxamide?
The InChIKey is MJXAWOGMQZWUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-2-3-4-5-6-8-7-9(14)13(10(8)15)11(12)16/h7H,2-6H2,1H3,(H2,12,16).
What are the key properties of 3-hexyl-2,5-dioxopyrrole-1-carboxamide?
3-hexyl-2,5-dioxopyrrole-1-carboxamide has a molecular weight of 224.26 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-2,5-dioxopyrrole-1-carboxamide is sourced from PubChem (CID 139747984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).