5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid

C12H11NO3 — CID 10656384

IUPAC5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid
SMILESO=C(O)C1OC(c2ccccc2)=NC12CC2
InChIInChI=1S/C12H11NO3/c14-11(15)9-12(6-7-12)13-10(16-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,15)
InChIKeyFXXBXOYSGSZULN-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.45
Rot. Bonds2

About 5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid

5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid (PubChem CID 10656384) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid.

Molecular Properties

Compound Name5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid
PubChem CID10656384
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid
SMILESO=C(O)C1OC(c2ccccc2)=NC12CC2
InChIInChI=1S/C12H11NO3/c14-11(15)9-12(6-7-12)13-10(16-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,15)
InChIKeyFXXBXOYSGSZULN-UHFFFAOYSA-N
XLogP1.45
TPSA58.89 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 ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid?
The IUPAC name of 5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid (CID 10656384) is 5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid.
What is the SMILES notation for 5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid?
The canonical SMILES for 5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid is O=C(O)C1OC(c2ccccc2)=NC12CC2.
What is the InChIKey of 5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid?
The InChIKey is FXXBXOYSGSZULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c14-11(15)9-12(6-7-12)13-10(16-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,15).
What are the key properties of 5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid?
5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid is sourced from PubChem (CID 10656384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).