1-azabicyclo[4.1.0]hepta-2,4-diene-5-carboxylic acid

C7H7NO2 — CID 89231235

IUPAC1-azabicyclo[4.1.0]hepta-2,4-diene-5-carboxylic acid
SMILESO=C(O)C1=CC=CN2CC12
InChIInChI=1S/C7H7NO2/c9-7(10)5-2-1-3-8-4-6(5)8/h1-3,6H,4H2,(H,9,10)
InChIKeyDVHAITKWTRFKHR-UHFFFAOYSA-N
MW137.14 g/mol
LogP0.21
Rot. Bonds1

About 1-azabicyclo[4.1.0]hepta-2,4-diene-5-carboxylic acid

1-azabicyclo[4.1.0]hepta-2,4-diene-5-carboxylic acid (PubChem CID 89231235) has the molecular formula C7H7NO2 and a molecular weight of 137.14 g/mol. Its IUPAC name is 1-azabicyclo[4.1.0]hepta-2,4-diene-5-carboxylic acid.

Molecular Properties

Compound Name1-azabicyclo[4.1.0]hepta-2,4-diene-5-carboxylic acid
PubChem CID89231235
Molecular FormulaC7H7NO2
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Name1-azabicyclo[4.1.0]hepta-2,4-diene-5-carboxylic acid
SMILESO=C(O)C1=CC=CN2CC12
InChIInChI=1S/C7H7NO2/c9-7(10)5-2-1-3-8-4-6(5)8/h1-3,6H,4H2,(H,9,10)
InChIKeyDVHAITKWTRFKHR-UHFFFAOYSA-N
XLogP0.21
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-azabicyclo[4.1.0]hepta-2,4-diene-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[4.1.0]hepta-2,4-diene-5-carboxylic acid?
The IUPAC name of 1-azabicyclo[4.1.0]hepta-2,4-diene-5-carboxylic acid (CID 89231235) is 1-azabicyclo[4.1.0]hepta-2,4-diene-5-carboxylic acid.
What is the SMILES notation for 1-azabicyclo[4.1.0]hepta-2,4-diene-5-carboxylic acid?
The canonical SMILES for 1-azabicyclo[4.1.0]hepta-2,4-diene-5-carboxylic acid is O=C(O)C1=CC=CN2CC12.
What is the InChIKey of 1-azabicyclo[4.1.0]hepta-2,4-diene-5-carboxylic acid?
The InChIKey is DVHAITKWTRFKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2/c9-7(10)5-2-1-3-8-4-6(5)8/h1-3,6H,4H2,(H,9,10).
What are the key properties of 1-azabicyclo[4.1.0]hepta-2,4-diene-5-carboxylic acid?
1-azabicyclo[4.1.0]hepta-2,4-diene-5-carboxylic acid has a molecular weight of 137.14 g/mol, XLogP of 0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[4.1.0]hepta-2,4-diene-5-carboxylic acid is sourced from PubChem (CID 89231235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).