8-formyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid

C10H13NO4 — CID 19085042

IUPAC8-formyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
SMILESO=CC1CCC2(CC1)CC(C(=O)O)=NO2
InChIInChI=1S/C10H13NO4/c12-6-7-1-3-10(4-2-7)5-8(9(13)14)11-15-10/h6-7H,1-5H2,(H,13,14)
InChIKeyJNQLGICNUXMRSI-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.98
Rot. Bonds2

About 8-formyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid

8-formyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid (PubChem CID 19085042) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 8-formyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name8-formyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
PubChem CID19085042
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name8-formyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
SMILESO=CC1CCC2(CC1)CC(C(=O)O)=NO2
InChIInChI=1S/C10H13NO4/c12-6-7-1-3-10(4-2-7)5-8(9(13)14)11-15-10/h6-7H,1-5H2,(H,13,14)
InChIKeyJNQLGICNUXMRSI-UHFFFAOYSA-N
XLogP0.98
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-formyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid?
The IUPAC name of 8-formyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid (CID 19085042) is 8-formyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid.
What is the SMILES notation for 8-formyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid?
The canonical SMILES for 8-formyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid is O=CC1CCC2(CC1)CC(C(=O)O)=NO2.
What is the InChIKey of 8-formyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid?
The InChIKey is JNQLGICNUXMRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c12-6-7-1-3-10(4-2-7)5-8(9(13)14)11-15-10/h6-7H,1-5H2,(H,13,14).
What are the key properties of 8-formyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid?
8-formyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid has a molecular weight of 211.22 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-formyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid is sourced from PubChem (CID 19085042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).