3-hydroxy-3-azabicyclo[3.2.0]hept-1(5)-ene-2,4-dione

C6H5NO3 — CID 129019384

IUPAC3-hydroxy-3-azabicyclo[3.2.0]hept-1(5)-ene-2,4-dione
SMILESO=C1C2=C(CC2)C(=O)N1O
InChIInChI=1S/C6H5NO3/c8-5-3-1-2-4(3)6(9)7(5)10/h10H,1-2H2
InChIKeyYQXLLYZVULHHRG-UHFFFAOYSA-N
MW139.11 g/mol
LogP-0.17
Rot. Bonds

About 3-hydroxy-3-azabicyclo[3.2.0]hept-1(5)-ene-2,4-dione

3-hydroxy-3-azabicyclo[3.2.0]hept-1(5)-ene-2,4-dione (PubChem CID 129019384) has the molecular formula C6H5NO3 and a molecular weight of 139.11 g/mol. Its IUPAC name is 3-hydroxy-3-azabicyclo[3.2.0]hept-1(5)-ene-2,4-dione.

Molecular Properties

Compound Name3-hydroxy-3-azabicyclo[3.2.0]hept-1(5)-ene-2,4-dione
PubChem CID129019384
Molecular FormulaC6H5NO3
Molecular Weight139.11 g/mol
Exact Mass139.03
IUPAC Name3-hydroxy-3-azabicyclo[3.2.0]hept-1(5)-ene-2,4-dione
SMILESO=C1C2=C(CC2)C(=O)N1O
InChIInChI=1S/C6H5NO3/c8-5-3-1-2-4(3)6(9)7(5)10/h10H,1-2H2
InChIKeyYQXLLYZVULHHRG-UHFFFAOYSA-N
XLogP-0.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.11
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-azabicyclo[3.2.0]hept-1(5)-ene-2,4-dione?
The IUPAC name of 3-hydroxy-3-azabicyclo[3.2.0]hept-1(5)-ene-2,4-dione (CID 129019384) is 3-hydroxy-3-azabicyclo[3.2.0]hept-1(5)-ene-2,4-dione.
What is the SMILES notation for 3-hydroxy-3-azabicyclo[3.2.0]hept-1(5)-ene-2,4-dione?
The canonical SMILES for 3-hydroxy-3-azabicyclo[3.2.0]hept-1(5)-ene-2,4-dione is O=C1C2=C(CC2)C(=O)N1O.
What is the InChIKey of 3-hydroxy-3-azabicyclo[3.2.0]hept-1(5)-ene-2,4-dione?
The InChIKey is YQXLLYZVULHHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3/c8-5-3-1-2-4(3)6(9)7(5)10/h10H,1-2H2.
What are the key properties of 3-hydroxy-3-azabicyclo[3.2.0]hept-1(5)-ene-2,4-dione?
3-hydroxy-3-azabicyclo[3.2.0]hept-1(5)-ene-2,4-dione has a molecular weight of 139.11 g/mol, XLogP of -0.17, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-azabicyclo[3.2.0]hept-1(5)-ene-2,4-dione is sourced from PubChem (CID 129019384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).