1-ethyl-3-prop-2-enoylpyrrole-2,5-dione

C9H9NO3 — CID 57254147

IUPAC1-ethyl-3-prop-2-enoylpyrrole-2,5-dione
SMILESC=CC(=O)C1=CC(=O)N(CC)C1=O
InChIInChI=1S/C9H9NO3/c1-3-7(11)6-5-8(12)10(4-2)9(6)13/h3,5H,1,4H2,2H3
InChIKeyFDWRAHCECGHVFZ-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.06
Rot. Bonds3

About 1-ethyl-3-prop-2-enoylpyrrole-2,5-dione

1-ethyl-3-prop-2-enoylpyrrole-2,5-dione (PubChem CID 57254147) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 1-ethyl-3-prop-2-enoylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-ethyl-3-prop-2-enoylpyrrole-2,5-dione
PubChem CID57254147
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name1-ethyl-3-prop-2-enoylpyrrole-2,5-dione
SMILESC=CC(=O)C1=CC(=O)N(CC)C1=O
InChIInChI=1S/C9H9NO3/c1-3-7(11)6-5-8(12)10(4-2)9(6)13/h3,5H,1,4H2,2H3
InChIKeyFDWRAHCECGHVFZ-UHFFFAOYSA-N
XLogP0.06
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-prop-2-enoylpyrrole-2,5-dione?
The IUPAC name of 1-ethyl-3-prop-2-enoylpyrrole-2,5-dione (CID 57254147) is 1-ethyl-3-prop-2-enoylpyrrole-2,5-dione.
What is the SMILES notation for 1-ethyl-3-prop-2-enoylpyrrole-2,5-dione?
The canonical SMILES for 1-ethyl-3-prop-2-enoylpyrrole-2,5-dione is C=CC(=O)C1=CC(=O)N(CC)C1=O.
What is the InChIKey of 1-ethyl-3-prop-2-enoylpyrrole-2,5-dione?
The InChIKey is FDWRAHCECGHVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-3-7(11)6-5-8(12)10(4-2)9(6)13/h3,5H,1,4H2,2H3.
What are the key properties of 1-ethyl-3-prop-2-enoylpyrrole-2,5-dione?
1-ethyl-3-prop-2-enoylpyrrole-2,5-dione has a molecular weight of 179.17 g/mol, XLogP of 0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-prop-2-enoylpyrrole-2,5-dione is sourced from PubChem (CID 57254147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).