3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

C8H11NO3 — CID 61206960

IUPAC3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2CC2C(=O)N1CCCO
InChIInChI=1S/C8H11NO3/c10-3-1-2-9-7(11)5-4-6(5)8(9)12/h5-6,10H,1-4H2
InChIKeyPJUUSHGTGGXPLN-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.63
Rot. Bonds3

About 3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 61206960) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID61206960
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2CC2C(=O)N1CCCO
InChIInChI=1S/C8H11NO3/c10-3-1-2-9-7(11)5-4-6(5)8(9)12/h5-6,10H,1-4H2
InChIKeyPJUUSHGTGGXPLN-UHFFFAOYSA-N
XLogP-0.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 61206960) is 3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is O=C1C2CC2C(=O)N1CCCO.
What is the InChIKey of 3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is PJUUSHGTGGXPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c10-3-1-2-9-7(11)5-4-6(5)8(9)12/h5-6,10H,1-4H2.
What are the key properties of 3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 169.18 g/mol, XLogP of -0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 61206960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).