(2,5-dioxopyrrolidin-1-yl) formate;(Z)-N-formyl-N-propylbut-2-enamide

C13H18N2O6 — CID 177361585

IUPAC(2,5-dioxopyrrolidin-1-yl) formate;(Z)-N-formyl-N-propylbut-2-enamide
SMILESC/C=C\C(=O)N(C=O)CCC.O=CON1C(=O)CCC1=O
InChIInChI=1S/C8H13NO2.C5H5NO4/c1-3-5-8(11)9(7-10)6-4-2;7-3-10-6-4(8)1-2-5(6)9/h3,5,7H,4,6H2,1-2H3;3H,1-2H2/b5-3-;
InChIKeyKODQIXSQXFWHGT-FBZPGIPVSA-N
MW298.29 g/mol
LogP0.18
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) formate;(Z)-N-formyl-N-propylbut-2-enamide

(2,5-dioxopyrrolidin-1-yl) formate;(Z)-N-formyl-N-propylbut-2-enamide (PubChem CID 177361585) has the molecular formula C13H18N2O6 and a molecular weight of 298.29 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) formate;(Z)-N-formyl-N-propylbut-2-enamide.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) formate;(Z)-N-formyl-N-propylbut-2-enamide
PubChem CID177361585
Molecular FormulaC13H18N2O6
Molecular Weight298.29 g/mol
Exact Mass298.12
IUPAC Name(2,5-dioxopyrrolidin-1-yl) formate;(Z)-N-formyl-N-propylbut-2-enamide
SMILESC/C=C\C(=O)N(C=O)CCC.O=CON1C(=O)CCC1=O
InChIInChI=1S/C8H13NO2.C5H5NO4/c1-3-5-8(11)9(7-10)6-4-2;7-3-10-6-4(8)1-2-5(6)9/h3,5,7H,4,6H2,1-2H3;3H,1-2H2/b5-3-;
InChIKeyKODQIXSQXFWHGT-FBZPGIPVSA-N
XLogP0.18
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-Dioxopyrrolidin-1-yl) (2,5-dioxopyrrol-1-yl)methyl carbonate
CID 59459663
[Formyl(propanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 88583228
(2,5-dioxopyrrolidin-1-yl) 6-[[(Z)-but-2-enoyl]-formylamino]hexanoate
CID 118287001
1-[(2,5-Dioxopyrrolidin-1-yl)oxymethyl]pyrrole-2,5-dione
CID 126595986
(2,5-dioxopyrrolidin-1-yl) 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate
CID 134255878
(2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-but-2-enoyl]-formylamino]propanoate
CID 134467209
(2,5-dioxopyrrolidin-1-yl) 3-(5-oxo-2H-pyrrol-1-yl)propanoate
CID 137466289
(2,5-dioxopyrrolidin-1-yl) N,N-bis(prop-2-enyl)carbamate
CID 138714373
N-[(2,5-dioxopyrrol-1-yl)oxymethoxy]-N-methyl-4-oxobutanamide
CID 139549851
3-(2,5-dioxopyrrol-1-yl)propanal;N-methoxy-N-methyl-4-oxobutanamide
CID 142465060
3-(2,5-Dioxopyrrol-1-yl)propanal;1-methoxypyrrolidine-2,5-dione
CID 142492006
(2,5-Dioxopyrrolidin-1-yl) acetate;ethane;1-methylpyrrole-2,5-dione
CID 143751253

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) formate;(Z)-N-formyl-N-propylbut-2-enamide?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) formate;(Z)-N-formyl-N-propylbut-2-enamide (CID 177361585) is (2,5-dioxopyrrolidin-1-yl) formate;(Z)-N-formyl-N-propylbut-2-enamide.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) formate;(Z)-N-formyl-N-propylbut-2-enamide?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) formate;(Z)-N-formyl-N-propylbut-2-enamide is C/C=C\C(=O)N(C=O)CCC.O=CON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) formate;(Z)-N-formyl-N-propylbut-2-enamide?
The InChIKey is KODQIXSQXFWHGT-FBZPGIPVSA-N. The full InChI is InChI=1S/C8H13NO2.C5H5NO4/c1-3-5-8(11)9(7-10)6-4-2;7-3-10-6-4(8)1-2-5(6)9/h3,5,7H,4,6H2,1-2H3;3H,1-2H2/b5-3-;.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) formate;(Z)-N-formyl-N-propylbut-2-enamide?
(2,5-dioxopyrrolidin-1-yl) formate;(Z)-N-formyl-N-propylbut-2-enamide has a molecular weight of 298.29 g/mol, XLogP of 0.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) formate;(Z)-N-formyl-N-propylbut-2-enamide is sourced from PubChem (CID 177361585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).