6-(2-hydroxyethyl)-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione

C8H9NO3 — CID 130123507

IUPAC6-(2-hydroxyethyl)-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione
SMILESO=C1NC(=O)C2C(CCO)=CC12
InChIInChI=1S/C8H9NO3/c10-2-1-4-3-5-6(4)8(12)9-7(5)11/h3,5-6,10H,1-2H2,(H,9,11,12)
InChIKeyUQEXXDOJBIIRAP-UHFFFAOYSA-N
MW167.16 g/mol
LogP-0.80
Rot. Bonds2

About 6-(2-hydroxyethyl)-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione

6-(2-hydroxyethyl)-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione (PubChem CID 130123507) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 6-(2-hydroxyethyl)-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione.

Molecular Properties

Compound Name6-(2-hydroxyethyl)-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione
PubChem CID130123507
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name6-(2-hydroxyethyl)-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione
SMILESO=C1NC(=O)C2C(CCO)=CC12
InChIInChI=1S/C8H9NO3/c10-2-1-4-3-5-6(4)8(12)9-7(5)11/h3,5-6,10H,1-2H2,(H,9,11,12)
InChIKeyUQEXXDOJBIIRAP-UHFFFAOYSA-N
XLogP-0.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(2-hydroxyethyl)-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

(1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione
CID 93497495
7-(Hydroxymethyl)-4,5-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 313858
7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione
CID 67646686
4-(2-Hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 69632058
3-(1-Hydroxyicos-3-en-3-yl)pyrrolidine-2,5-dione
CID 70522288
7a-(3-hydroxypropyl)-4,5-dihydro-3aH-isoindole-1,3-dione
CID 141055001
3-(3-Hydroxypropyl)-3-pent-1-enylpyrrolidine-2,5-dione
CID 174864826
4-(Hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 313860
6-(Hydroxymethyl)-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione
CID 15448565
(3aR,4R,7S,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 54590670
(3aR,4S,7R,7aR)-7-(hydroxymethyl)-4,5-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 92260819
(3aS,4R,7R,7aR)-7-(hydroxymethyl)-4,5-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 92260820

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethyl)-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione?
The IUPAC name of 6-(2-hydroxyethyl)-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione (CID 130123507) is 6-(2-hydroxyethyl)-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione.
What is the SMILES notation for 6-(2-hydroxyethyl)-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione?
The canonical SMILES for 6-(2-hydroxyethyl)-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione is O=C1NC(=O)C2C(CCO)=CC12.
What is the InChIKey of 6-(2-hydroxyethyl)-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione?
The InChIKey is UQEXXDOJBIIRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c10-2-1-4-3-5-6(4)8(12)9-7(5)11/h3,5-6,10H,1-2H2,(H,9,11,12).
What are the key properties of 6-(2-hydroxyethyl)-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione?
6-(2-hydroxyethyl)-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione has a molecular weight of 167.16 g/mol, XLogP of -0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethyl)-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione is sourced from PubChem (CID 130123507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).