1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

C12H11NO3 — CID 12719821

IUPAC1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCOc1ccc(C23CC2C(=O)NC3=O)cc1
InChIInChI=1S/C12H11NO3/c1-16-8-4-2-7(3-5-8)12-6-9(12)10(14)13-11(12)15/h2-5,9H,6H2,1H3,(H,13,14,15)
InChIKeyNFGZVNREIPIDST-UHFFFAOYSA-N
MW217.22 g/mol
LogP0.61
Rot. Bonds2

About 1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 12719821) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID12719821
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCOc1ccc(C23CC2C(=O)NC3=O)cc1
InChIInChI=1S/C12H11NO3/c1-16-8-4-2-7(3-5-8)12-6-9(12)10(14)13-11(12)15/h2-5,9H,6H2,1H3,(H,13,14,15)
InChIKeyNFGZVNREIPIDST-UHFFFAOYSA-N
XLogP0.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.61
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 1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 12719821) is 1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is COc1ccc(C23CC2C(=O)NC3=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is NFGZVNREIPIDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-16-8-4-2-7(3-5-8)12-6-9(12)10(14)13-11(12)15/h2-5,9H,6H2,1H3,(H,13,14,15).
What are the key properties of 1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 217.22 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 12719821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).