3-methyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-2-carboxylic acid

C12H11NO2 — CID 117275526

IUPAC3-methyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-2-carboxylic acid
SMILESCc1c(C(=O)O)c2cccc3c2n1CC3
InChIInChI=1S/C12H11NO2/c1-7-10(12(14)15)9-4-2-3-8-5-6-13(7)11(8)9/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyIGKWXAZZBOECRT-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.20
Rot. Bonds1

About 3-methyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-2-carboxylic acid

3-methyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-2-carboxylic acid (PubChem CID 117275526) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 3-methyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-2-carboxylic acid
PubChem CID117275526
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name3-methyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-2-carboxylic acid
SMILESCc1c(C(=O)O)c2cccc3c2n1CC3
InChIInChI=1S/C12H11NO2/c1-7-10(12(14)15)9-4-2-3-8-5-6-13(7)11(8)9/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyIGKWXAZZBOECRT-UHFFFAOYSA-N
XLogP2.20
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-2-carboxylic acid?
The IUPAC name of 3-methyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-2-carboxylic acid (CID 117275526) is 3-methyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-2-carboxylic acid?
The canonical SMILES for 3-methyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-2-carboxylic acid is Cc1c(C(=O)O)c2cccc3c2n1CC3.
What is the InChIKey of 3-methyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-2-carboxylic acid?
The InChIKey is IGKWXAZZBOECRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-7-10(12(14)15)9-4-2-3-8-5-6-13(7)11(8)9/h2-4H,5-6H2,1H3,(H,14,15).
What are the key properties of 3-methyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-2-carboxylic acid?
3-methyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-2-carboxylic acid has a molecular weight of 201.22 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-2-carboxylic acid is sourced from PubChem (CID 117275526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).