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

C11H10N2O2 — CID 14068945

IUPAC1-(3-aminophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESNc1cccc(C23CC2C(=O)NC3=O)c1
InChIInChI=1S/C11H10N2O2/c12-7-3-1-2-6(4-7)11-5-8(11)9(14)13-10(11)15/h1-4,8H,5,12H2,(H,13,14,15)
InChIKeyMEPIYVVENHNTSH-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.18
Rot. Bonds1

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

1-(3-aminophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 14068945) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 1-(3-aminophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name1-(3-aminophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID14068945
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name1-(3-aminophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESNc1cccc(C23CC2C(=O)NC3=O)c1
InChIInChI=1S/C11H10N2O2/c12-7-3-1-2-6(4-7)11-5-8(11)9(14)13-10(11)15/h1-4,8H,5,12H2,(H,13,14,15)
InChIKeyMEPIYVVENHNTSH-UHFFFAOYSA-N
XLogP0.18
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 1-(3-aminophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 14068945) is 1-(3-aminophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 1-(3-aminophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 1-(3-aminophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is Nc1cccc(C23CC2C(=O)NC3=O)c1.
What is the InChIKey of 1-(3-aminophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is MEPIYVVENHNTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c12-7-3-1-2-6(4-7)11-5-8(11)9(14)13-10(11)15/h1-4,8H,5,12H2,(H,13,14,15).
What are the key properties of 1-(3-aminophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
1-(3-aminophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 202.21 g/mol, XLogP of 0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 14068945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).