4-amino-4-oxobut-2-enoic acid;pyrrole-2,5-dione

C8H8N2O5 — CID 68583931

IUPAC4-amino-4-oxobut-2-enoic acid;pyrrole-2,5-dione
SMILESNC(=O)C=CC(=O)O.O=C1C=CC(=O)N1
InChIInChI=1S/C4H5NO3.C4H3NO2/c5-3(6)1-2-4(7)8;6-3-1-2-4(7)5-3/h1-2H,(H2,5,6)(H,7,8);1-2H,(H,5,6,7)
InChIKeyHZTFKKZIUKAMKZ-UHFFFAOYSA-N
MW212.16 g/mol
LogP-1.69
Rot. Bonds2

About 4-amino-4-oxobut-2-enoic acid;pyrrole-2,5-dione

4-amino-4-oxobut-2-enoic acid;pyrrole-2,5-dione (PubChem CID 68583931) has the molecular formula C8H8N2O5 and a molecular weight of 212.16 g/mol. Its IUPAC name is 4-amino-4-oxobut-2-enoic acid;pyrrole-2,5-dione.

Molecular Properties

Compound Name4-amino-4-oxobut-2-enoic acid;pyrrole-2,5-dione
PubChem CID68583931
Molecular FormulaC8H8N2O5
Molecular Weight212.16 g/mol
Exact Mass212.04
IUPAC Name4-amino-4-oxobut-2-enoic acid;pyrrole-2,5-dione
SMILESNC(=O)C=CC(=O)O.O=C1C=CC(=O)N1
InChIInChI=1S/C4H5NO3.C4H3NO2/c5-3(6)1-2-4(7)8;6-3-1-2-4(7)5-3/h1-2H,(H2,5,6)(H,7,8);1-2H,(H,5,6,7)
InChIKeyHZTFKKZIUKAMKZ-UHFFFAOYSA-N
XLogP-1.69
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 5-1.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-amino-4-oxobut-2-enoic acid;pyrrole-2,5-dione?
The IUPAC name of 4-amino-4-oxobut-2-enoic acid;pyrrole-2,5-dione (CID 68583931) is 4-amino-4-oxobut-2-enoic acid;pyrrole-2,5-dione.
What is the SMILES notation for 4-amino-4-oxobut-2-enoic acid;pyrrole-2,5-dione?
The canonical SMILES for 4-amino-4-oxobut-2-enoic acid;pyrrole-2,5-dione is NC(=O)C=CC(=O)O.O=C1C=CC(=O)N1.
What is the InChIKey of 4-amino-4-oxobut-2-enoic acid;pyrrole-2,5-dione?
The InChIKey is HZTFKKZIUKAMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO3.C4H3NO2/c5-3(6)1-2-4(7)8;6-3-1-2-4(7)5-3/h1-2H,(H2,5,6)(H,7,8);1-2H,(H,5,6,7).
What are the key properties of 4-amino-4-oxobut-2-enoic acid;pyrrole-2,5-dione?
4-amino-4-oxobut-2-enoic acid;pyrrole-2,5-dione has a molecular weight of 212.16 g/mol, XLogP of -1.69, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-oxobut-2-enoic acid;pyrrole-2,5-dione is sourced from PubChem (CID 68583931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).