3-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

C9H9N3O2 — CID 64531542

IUPAC3-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2CC2C(=O)N1Cc1ncc[nH]1
InChIInChI=1S/C9H9N3O2/c13-8-5-3-6(5)9(14)12(8)4-7-10-1-2-11-7/h1-2,5-6H,3-4H2,(H,10,11)
InChIKeyORAAAUOVHMAMTD-UHFFFAOYSA-N
MW191.19 g/mol
LogP-0.09
Rot. Bonds2

About 3-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

3-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 64531542) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 3-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID64531542
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name3-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2CC2C(=O)N1Cc1ncc[nH]1
InChIInChI=1S/C9H9N3O2/c13-8-5-3-6(5)9(14)12(8)4-7-10-1-2-11-7/h1-2,5-6H,3-4H2,(H,10,11)
InChIKeyORAAAUOVHMAMTD-UHFFFAOYSA-N
XLogP-0.09
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 5-0.09
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-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 64531542) is 3-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is O=C1C2CC2C(=O)N1Cc1ncc[nH]1.
What is the InChIKey of 3-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is ORAAAUOVHMAMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c13-8-5-3-6(5)9(14)12(8)4-7-10-1-2-11-7/h1-2,5-6H,3-4H2,(H,10,11).
What are the key properties of 3-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 191.19 g/mol, XLogP of -0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 64531542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).