1-ethylpyrrole-2,5-dione;methanediimine

C7H9N3O2 — CID 175097236

IUPAC1-ethylpyrrole-2,5-dione;methanediimine
SMILESCCN1C(=O)C=CC1=O.N=C=N
InChIInChI=1S/C6H7NO2.CH2N2/c1-2-7-5(8)3-4-6(7)9;2-1-3/h3-4H,2H2,1H3;2-3H
InChIKeyQDCSCIZLJWAYGY-UHFFFAOYSA-N
MW167.17 g/mol
LogP0.25
Rot. Bonds1

About 1-ethylpyrrole-2,5-dione;methanediimine

1-ethylpyrrole-2,5-dione;methanediimine (PubChem CID 175097236) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is 1-ethylpyrrole-2,5-dione;methanediimine.

Molecular Properties

Compound Name1-ethylpyrrole-2,5-dione;methanediimine
PubChem CID175097236
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Name1-ethylpyrrole-2,5-dione;methanediimine
SMILESCCN1C(=O)C=CC1=O.N=C=N
InChIInChI=1S/C6H7NO2.CH2N2/c1-2-7-5(8)3-4-6(7)9;2-1-3/h3-4H,2H2,1H3;2-3H
InChIKeyQDCSCIZLJWAYGY-UHFFFAOYSA-N
XLogP0.25
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethylpyrrole-2,5-dione;methanediimine?
The IUPAC name of 1-ethylpyrrole-2,5-dione;methanediimine (CID 175097236) is 1-ethylpyrrole-2,5-dione;methanediimine.
What is the SMILES notation for 1-ethylpyrrole-2,5-dione;methanediimine?
The canonical SMILES for 1-ethylpyrrole-2,5-dione;methanediimine is CCN1C(=O)C=CC1=O.N=C=N.
What is the InChIKey of 1-ethylpyrrole-2,5-dione;methanediimine?
The InChIKey is QDCSCIZLJWAYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2.CH2N2/c1-2-7-5(8)3-4-6(7)9;2-1-3/h3-4H,2H2,1H3;2-3H.
What are the key properties of 1-ethylpyrrole-2,5-dione;methanediimine?
1-ethylpyrrole-2,5-dione;methanediimine has a molecular weight of 167.17 g/mol, XLogP of 0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylpyrrole-2,5-dione;methanediimine is sourced from PubChem (CID 175097236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).