1,5-dimethyl-3-(4-methylphenyl)-6-oxa-3-azabicyclo[3.1.0]hexane-2,4-dione

C13H13NO3 — CID 117061263

IUPAC1,5-dimethyl-3-(4-methylphenyl)-6-oxa-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1ccc(N2C(=O)C3(C)OC3(C)C2=O)cc1
InChIInChI=1S/C13H13NO3/c1-8-4-6-9(7-5-8)14-10(15)12(2)13(3,17-12)11(14)16/h4-7H,1-3H3
InChIKeyQJPRBBYVEYVYTE-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.42
Rot. Bonds1

About 1,5-dimethyl-3-(4-methylphenyl)-6-oxa-3-azabicyclo[3.1.0]hexane-2,4-dione

1,5-dimethyl-3-(4-methylphenyl)-6-oxa-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 117061263) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1,5-dimethyl-3-(4-methylphenyl)-6-oxa-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name1,5-dimethyl-3-(4-methylphenyl)-6-oxa-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID117061263
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name1,5-dimethyl-3-(4-methylphenyl)-6-oxa-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1ccc(N2C(=O)C3(C)OC3(C)C2=O)cc1
InChIInChI=1S/C13H13NO3/c1-8-4-6-9(7-5-8)14-10(15)12(2)13(3,17-12)11(14)16/h4-7H,1-3H3
InChIKeyQJPRBBYVEYVYTE-UHFFFAOYSA-N
XLogP1.42
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3-(4-methylphenyl)-6-oxa-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 1,5-dimethyl-3-(4-methylphenyl)-6-oxa-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 117061263) is 1,5-dimethyl-3-(4-methylphenyl)-6-oxa-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 1,5-dimethyl-3-(4-methylphenyl)-6-oxa-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 1,5-dimethyl-3-(4-methylphenyl)-6-oxa-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1ccc(N2C(=O)C3(C)OC3(C)C2=O)cc1.
What is the InChIKey of 1,5-dimethyl-3-(4-methylphenyl)-6-oxa-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is QJPRBBYVEYVYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8-4-6-9(7-5-8)14-10(15)12(2)13(3,17-12)11(14)16/h4-7H,1-3H3.
What are the key properties of 1,5-dimethyl-3-(4-methylphenyl)-6-oxa-3-azabicyclo[3.1.0]hexane-2,4-dione?
1,5-dimethyl-3-(4-methylphenyl)-6-oxa-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 231.25 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3-(4-methylphenyl)-6-oxa-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 117061263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).