2-(2,5-dioxopyrrol-1-yl)-N-methylprop-2-enamide

C8H8N2O3 — CID 59156916

IUPAC2-(2,5-dioxopyrrol-1-yl)-N-methylprop-2-enamide
SMILESC=C(C(=O)NC)N1C(=O)C=CC1=O
InChIInChI=1S/C8H8N2O3/c1-5(8(13)9-2)10-6(11)3-4-7(10)12/h3-4H,1H2,2H3,(H,9,13)
InChIKeyIBTDQRUWLWKSNM-UHFFFAOYSA-N
MW180.16 g/mol
LogP-0.83
Rot. Bonds2

About 2-(2,5-dioxopyrrol-1-yl)-N-methylprop-2-enamide

2-(2,5-dioxopyrrol-1-yl)-N-methylprop-2-enamide (PubChem CID 59156916) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)-N-methylprop-2-enamide
PubChem CID59156916
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name2-(2,5-dioxopyrrol-1-yl)-N-methylprop-2-enamide
SMILESC=C(C(=O)NC)N1C(=O)C=CC1=O
InChIInChI=1S/C8H8N2O3/c1-5(8(13)9-2)10-6(11)3-4-7(10)12/h3-4H,1H2,2H3,(H,9,13)
InChIKeyIBTDQRUWLWKSNM-UHFFFAOYSA-N
XLogP-0.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-N-methylprop-2-enamide?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-N-methylprop-2-enamide (CID 59156916) is 2-(2,5-dioxopyrrol-1-yl)-N-methylprop-2-enamide.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)-N-methylprop-2-enamide?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)-N-methylprop-2-enamide is C=C(C(=O)NC)N1C(=O)C=CC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)-N-methylprop-2-enamide?
The InChIKey is IBTDQRUWLWKSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3/c1-5(8(13)9-2)10-6(11)3-4-7(10)12/h3-4H,1H2,2H3,(H,9,13).
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)-N-methylprop-2-enamide?
2-(2,5-dioxopyrrol-1-yl)-N-methylprop-2-enamide has a molecular weight of 180.16 g/mol, XLogP of -0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-1-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 59156916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).