2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid

C6H7NO3 — CID 22177371

IUPAC2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
SMILESO=C(O)N1OC2C=CC1C2
InChIInChI=1S/C6H7NO3/c8-6(9)7-4-1-2-5(3-4)10-7/h1-2,4-5H,3H2,(H,8,9)
InChIKeyBOOLLCYQSAKTAQ-UHFFFAOYSA-N
MW141.13 g/mol
LogP0.61
Rot. Bonds

About 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid

2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid (PubChem CID 22177371) has the molecular formula C6H7NO3 and a molecular weight of 141.13 g/mol. Its IUPAC name is 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid.

Molecular Properties

Compound Name2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
PubChem CID22177371
Molecular FormulaC6H7NO3
Molecular Weight141.13 g/mol
Exact Mass141.04
IUPAC Name2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
SMILESO=C(O)N1OC2C=CC1C2
InChIInChI=1S/C6H7NO3/c8-6(9)7-4-1-2-5(3-4)10-7/h1-2,4-5H,3H2,(H,8,9)
InChIKeyBOOLLCYQSAKTAQ-UHFFFAOYSA-N
XLogP0.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The IUPAC name of 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid (CID 22177371) is 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid.
What is the SMILES notation for 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The canonical SMILES for 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid is O=C(O)N1OC2C=CC1C2.
What is the InChIKey of 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The InChIKey is BOOLLCYQSAKTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3/c8-6(9)7-4-1-2-5(3-4)10-7/h1-2,4-5H,3H2,(H,8,9).
What are the key properties of 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid has a molecular weight of 141.13 g/mol, XLogP of 0.61, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid is sourced from PubChem (CID 22177371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).