3-(2,5-dioxopyrrol-1-yl)propanal;N-methoxy-N-methyl-4-oxobutanamide

C13H18N2O6 — CID 142465060

IUPAC3-(2,5-dioxopyrrol-1-yl)propanal;N-methoxy-N-methyl-4-oxobutanamide
SMILESCON(C)C(=O)CCC=O.O=CCCN1C(=O)C=CC1=O
InChIInChI=1S/C7H7NO3.C6H11NO3/c9-5-1-4-8-6(10)2-3-7(8)11;1-7(10-2)6(9)4-3-5-8/h2-3,5H,1,4H2;5H,3-4H2,1-2H3
InChIKeyCKHXLHZUZDNWAV-UHFFFAOYSA-N
MW298.30 g/mol
LogP-0.51
Rot. Bonds7

About 3-(2,5-dioxopyrrol-1-yl)propanal;N-methoxy-N-methyl-4-oxobutanamide

3-(2,5-dioxopyrrol-1-yl)propanal;N-methoxy-N-methyl-4-oxobutanamide (PubChem CID 142465060) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)propanal;N-methoxy-N-methyl-4-oxobutanamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)propanal;N-methoxy-N-methyl-4-oxobutanamide
PubChem CID142465060
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name3-(2,5-dioxopyrrol-1-yl)propanal;N-methoxy-N-methyl-4-oxobutanamide
SMILESCON(C)C(=O)CCC=O.O=CCCN1C(=O)C=CC1=O
InChIInChI=1S/C7H7NO3.C6H11NO3/c9-5-1-4-8-6(10)2-3-7(8)11;1-7(10-2)6(9)4-3-5-8/h2-3,5H,1,4H2;5H,3-4H2,1-2H3
InChIKeyCKHXLHZUZDNWAV-UHFFFAOYSA-N
XLogP-0.51
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[Methyl(4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)acetate
CID 89150559
(2,5-dioxopyrrolidin-1-yl) 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate
CID 134255878
N-[(2,5-dioxopyrrol-1-yl)oxymethoxy]-N-methyl-4-oxobutanamide
CID 139549851
3-(2,5-Dioxopyrrol-1-yl)propanal;1-methoxypyrrolidine-2,5-dione
CID 142492006
ethane;[methyl(4-oxobutanoyl)amino] acetate;1-methyl-2H-pyrrol-5-one
CID 144648049
[methyl(4-oxobutanoyl)amino] formate;(Z)-N-methyl-4-oxo-N-propylbut-2-enamide
CID 144980202
6-(2,5-Dioxopyrrol-1-yl)hexanal;1-methoxypyrrolidine-2,5-dione
CID 145415097
1-[3-(2,5-Dioxopyrrolidin-1-yl)oxypropyl]pyrrole-2,5-dione
CID 149152181
1-[1-(2,5-Dioxopyrrolidin-1-yl)oxyethyl]pyrrole-2,5-dione
CID 150546781
6-(2,5-dioxopyrrol-1-yl)hexanal;N-methoxy-N-methyl-4-oxobutanamide
CID 153371736
3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanal;1-methoxypyrrolidine-2,5-dione
CID 153373419
(Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 3-(dimethylamino)propanoate
CID 153373433

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propanal;N-methoxy-N-methyl-4-oxobutanamide?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propanal;N-methoxy-N-methyl-4-oxobutanamide (CID 142465060) is 3-(2,5-dioxopyrrol-1-yl)propanal;N-methoxy-N-methyl-4-oxobutanamide.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)propanal;N-methoxy-N-methyl-4-oxobutanamide?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)propanal;N-methoxy-N-methyl-4-oxobutanamide is CON(C)C(=O)CCC=O.O=CCCN1C(=O)C=CC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)propanal;N-methoxy-N-methyl-4-oxobutanamide?
The InChIKey is CKHXLHZUZDNWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3.C6H11NO3/c9-5-1-4-8-6(10)2-3-7(8)11;1-7(10-2)6(9)4-3-5-8/h2-3,5H,1,4H2;5H,3-4H2,1-2H3.
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)propanal;N-methoxy-N-methyl-4-oxobutanamide?
3-(2,5-dioxopyrrol-1-yl)propanal;N-methoxy-N-methyl-4-oxobutanamide has a molecular weight of 298.30 g/mol, XLogP of -0.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)propanal;N-methoxy-N-methyl-4-oxobutanamide is sourced from PubChem (CID 142465060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).