2-azabicyclo[4.1.0]hepta-1(6),2,4-triene;formic acid

C7H7NO2 — CID 174744482

IUPAC2-azabicyclo[4.1.0]hepta-1(6),2,4-triene;formic acid
SMILESO=CO.c1cnc2c(c1)C2
InChIInChI=1S/C6H5N.CH2O2/c1-2-5-4-6(5)7-3-1;2-1-3/h1-3H,4H2;1H,(H,2,3)
InChIKeySNJXPUWUYTWCSV-UHFFFAOYSA-N
MW137.14 g/mol
LogP0.69
Rot. Bonds

About 2-azabicyclo[4.1.0]hepta-1(6),2,4-triene;formic acid

2-azabicyclo[4.1.0]hepta-1(6),2,4-triene;formic acid (PubChem CID 174744482) has the molecular formula C7H7NO2 and a molecular weight of 137.14 g/mol. Its IUPAC name is 2-azabicyclo[4.1.0]hepta-1(6),2,4-triene;formic acid.

Molecular Properties

Compound Name2-azabicyclo[4.1.0]hepta-1(6),2,4-triene;formic acid
PubChem CID174744482
Molecular FormulaC7H7NO2
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Name2-azabicyclo[4.1.0]hepta-1(6),2,4-triene;formic acid
SMILESO=CO.c1cnc2c(c1)C2
InChIInChI=1S/C6H5N.CH2O2/c1-2-5-4-6(5)7-3-1;2-1-3/h1-3H,4H2;1H,(H,2,3)
InChIKeySNJXPUWUYTWCSV-UHFFFAOYSA-N
XLogP0.69
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[4.1.0]hepta-1(6),2,4-triene;formic acid?
The IUPAC name of 2-azabicyclo[4.1.0]hepta-1(6),2,4-triene;formic acid (CID 174744482) is 2-azabicyclo[4.1.0]hepta-1(6),2,4-triene;formic acid.
What is the SMILES notation for 2-azabicyclo[4.1.0]hepta-1(6),2,4-triene;formic acid?
The canonical SMILES for 2-azabicyclo[4.1.0]hepta-1(6),2,4-triene;formic acid is O=CO.c1cnc2c(c1)C2.
What is the InChIKey of 2-azabicyclo[4.1.0]hepta-1(6),2,4-triene;formic acid?
The InChIKey is SNJXPUWUYTWCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N.CH2O2/c1-2-5-4-6(5)7-3-1;2-1-3/h1-3H,4H2;1H,(H,2,3).
What are the key properties of 2-azabicyclo[4.1.0]hepta-1(6),2,4-triene;formic acid?
2-azabicyclo[4.1.0]hepta-1(6),2,4-triene;formic acid has a molecular weight of 137.14 g/mol, XLogP of 0.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[4.1.0]hepta-1(6),2,4-triene;formic acid is sourced from PubChem (CID 174744482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).