ethyl formate;pyrrole-2,5-dione

C7H9NO4 — CID 19066641

IUPACethyl formate;pyrrole-2,5-dione
SMILESCCOC=O.O=C1C=CC(=O)N1
InChIInChI=1S/C4H3NO2.C3H6O2/c6-3-1-2-4(7)5-3;1-2-5-3-4/h1-2H,(H,5,6,7);3H,2H2,1H3
InChIKeyKVDKUIRCVVRNEX-UHFFFAOYSA-N
MW171.15 g/mol
LogP-0.62
Rot. Bonds2

About ethyl formate;pyrrole-2,5-dione

ethyl formate;pyrrole-2,5-dione (PubChem CID 19066641) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is ethyl formate;pyrrole-2,5-dione.

Molecular Properties

Compound Nameethyl formate;pyrrole-2,5-dione
PubChem CID19066641
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Nameethyl formate;pyrrole-2,5-dione
SMILESCCOC=O.O=C1C=CC(=O)N1
InChIInChI=1S/C4H3NO2.C3H6O2/c6-3-1-2-4(7)5-3;1-2-5-3-4/h1-2H,(H,5,6,7);3H,2H2,1H3
InChIKeyKVDKUIRCVVRNEX-UHFFFAOYSA-N
XLogP-0.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl formate;pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl formate;pyrrole-2,5-dione?
The IUPAC name of ethyl formate;pyrrole-2,5-dione (CID 19066641) is ethyl formate;pyrrole-2,5-dione.
What is the SMILES notation for ethyl formate;pyrrole-2,5-dione?
The canonical SMILES for ethyl formate;pyrrole-2,5-dione is CCOC=O.O=C1C=CC(=O)N1.
What is the InChIKey of ethyl formate;pyrrole-2,5-dione?
The InChIKey is KVDKUIRCVVRNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO2.C3H6O2/c6-3-1-2-4(7)5-3;1-2-5-3-4/h1-2H,(H,5,6,7);3H,2H2,1H3.
What are the key properties of ethyl formate;pyrrole-2,5-dione?
ethyl formate;pyrrole-2,5-dione has a molecular weight of 171.15 g/mol, XLogP of -0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;pyrrole-2,5-dione is sourced from PubChem (CID 19066641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).