7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-8-carboxylic acid

C8H5NO2 — CID 152506036

IUPAC7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-8-carboxylic acid
SMILESO=C(O)C1=c2ccccc2=N1
InChIInChI=1S/C8H5NO2/c10-8(11)7-5-3-1-2-4-6(5)9-7/h1-4H,(H,10,11)
InChIKeyYEMFANFIUXKUCO-UHFFFAOYSA-N
MW147.13 g/mol
LogP-0.49
Rot. Bonds1

About 7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-8-carboxylic acid

7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-8-carboxylic acid (PubChem CID 152506036) has the molecular formula C8H5NO2 and a molecular weight of 147.13 g/mol. Its IUPAC name is 7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-8-carboxylic acid.

Molecular Properties

Compound Name7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-8-carboxylic acid
PubChem CID152506036
Molecular FormulaC8H5NO2
Molecular Weight147.13 g/mol
Exact Mass147.03
IUPAC Name7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-8-carboxylic acid
SMILESO=C(O)C1=c2ccccc2=N1
InChIInChI=1S/C8H5NO2/c10-8(11)7-5-3-1-2-4-6(5)9-7/h1-4H,(H,10,11)
InChIKeyYEMFANFIUXKUCO-UHFFFAOYSA-N
XLogP-0.49
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-8-carboxylic acid?
The IUPAC name of 7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-8-carboxylic acid (CID 152506036) is 7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-8-carboxylic acid.
What is the SMILES notation for 7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-8-carboxylic acid?
The canonical SMILES for 7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-8-carboxylic acid is O=C(O)C1=c2ccccc2=N1.
What is the InChIKey of 7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-8-carboxylic acid?
The InChIKey is YEMFANFIUXKUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2/c10-8(11)7-5-3-1-2-4-6(5)9-7/h1-4H,(H,10,11).
What are the key properties of 7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-8-carboxylic acid?
7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-8-carboxylic acid has a molecular weight of 147.13 g/mol, XLogP of -0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-8-carboxylic acid is sourced from PubChem (CID 152506036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).