4-(3-aminophenyl)-6-oxa-4-azaspiro[2.5]octan-5-one

C12H14N2O2 — CID 105472267

IUPAC4-(3-aminophenyl)-6-oxa-4-azaspiro[2.5]octan-5-one
SMILESNc1cccc(N2C(=O)OCCC23CC3)c1
InChIInChI=1S/C12H14N2O2/c13-9-2-1-3-10(8-9)14-11(15)16-7-6-12(14)4-5-12/h1-3,8H,4-7,13H2
InChIKeyMDOKSRATRGFICH-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.15
Rot. Bonds1

About 4-(3-aminophenyl)-6-oxa-4-azaspiro[2.5]octan-5-one

4-(3-aminophenyl)-6-oxa-4-azaspiro[2.5]octan-5-one (PubChem CID 105472267) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-(3-aminophenyl)-6-oxa-4-azaspiro[2.5]octan-5-one.

Molecular Properties

Compound Name4-(3-aminophenyl)-6-oxa-4-azaspiro[2.5]octan-5-one
PubChem CID105472267
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name4-(3-aminophenyl)-6-oxa-4-azaspiro[2.5]octan-5-one
SMILESNc1cccc(N2C(=O)OCCC23CC3)c1
InChIInChI=1S/C12H14N2O2/c13-9-2-1-3-10(8-9)14-11(15)16-7-6-12(14)4-5-12/h1-3,8H,4-7,13H2
InChIKeyMDOKSRATRGFICH-UHFFFAOYSA-N
XLogP2.15
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenyl)-6-oxa-4-azaspiro[2.5]octan-5-one?
The IUPAC name of 4-(3-aminophenyl)-6-oxa-4-azaspiro[2.5]octan-5-one (CID 105472267) is 4-(3-aminophenyl)-6-oxa-4-azaspiro[2.5]octan-5-one.
What is the SMILES notation for 4-(3-aminophenyl)-6-oxa-4-azaspiro[2.5]octan-5-one?
The canonical SMILES for 4-(3-aminophenyl)-6-oxa-4-azaspiro[2.5]octan-5-one is Nc1cccc(N2C(=O)OCCC23CC3)c1.
What is the InChIKey of 4-(3-aminophenyl)-6-oxa-4-azaspiro[2.5]octan-5-one?
The InChIKey is MDOKSRATRGFICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c13-9-2-1-3-10(8-9)14-11(15)16-7-6-12(14)4-5-12/h1-3,8H,4-7,13H2.
What are the key properties of 4-(3-aminophenyl)-6-oxa-4-azaspiro[2.5]octan-5-one?
4-(3-aminophenyl)-6-oxa-4-azaspiro[2.5]octan-5-one has a molecular weight of 218.26 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenyl)-6-oxa-4-azaspiro[2.5]octan-5-one is sourced from PubChem (CID 105472267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).