8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3-carboxylic acid

C9H7NO2 — CID 123246394

IUPAC8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3-carboxylic acid
SMILESCC1=c2cc(C(=O)O)ccc2=N1
InChIInChI=1S/C9H7NO2/c1-5-7-4-6(9(11)12)2-3-8(7)10-5/h2-4H,1H3,(H,11,12)
InChIKeyLQAUBERWPCPIJU-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.15
Rot. Bonds1

About 8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3-carboxylic acid

8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3-carboxylic acid (PubChem CID 123246394) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3-carboxylic acid
PubChem CID123246394
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3-carboxylic acid
SMILESCC1=c2cc(C(=O)O)ccc2=N1
InChIInChI=1S/C9H7NO2/c1-5-7-4-6(9(11)12)2-3-8(7)10-5/h2-4H,1H3,(H,11,12)
InChIKeyLQAUBERWPCPIJU-UHFFFAOYSA-N
XLogP0.15
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3-carboxylic acid?
The IUPAC name of 8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3-carboxylic acid (CID 123246394) is 8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3-carboxylic acid.
What is the SMILES notation for 8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3-carboxylic acid?
The canonical SMILES for 8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3-carboxylic acid is CC1=c2cc(C(=O)O)ccc2=N1.
What is the InChIKey of 8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3-carboxylic acid?
The InChIKey is LQAUBERWPCPIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c1-5-7-4-6(9(11)12)2-3-8(7)10-5/h2-4H,1H3,(H,11,12).
What are the key properties of 8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3-carboxylic acid?
8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3-carboxylic acid has a molecular weight of 161.16 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3-carboxylic acid is sourced from PubChem (CID 123246394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).