5,12-dimethyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carboxylic acid

C13H16N2O2 — CID 112562021

IUPAC5,12-dimethyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carboxylic acid
SMILESCc1nc2c(cc1C(=O)O)C1CCC(C2)N1C
InChIInChI=1S/C13H16N2O2/c1-7-9(13(16)17)6-10-11(14-7)5-8-3-4-12(10)15(8)2/h6,8,12H,3-5H2,1-2H3,(H,16,17)
InChIKeyYMJYNDXUSWKMQJ-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.78
Rot. Bonds1

About 5,12-dimethyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carboxylic acid

5,12-dimethyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carboxylic acid (PubChem CID 112562021) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 5,12-dimethyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carboxylic acid.

Molecular Properties

Compound Name5,12-dimethyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carboxylic acid
PubChem CID112562021
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name5,12-dimethyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carboxylic acid
SMILESCc1nc2c(cc1C(=O)O)C1CCC(C2)N1C
InChIInChI=1S/C13H16N2O2/c1-7-9(13(16)17)6-10-11(14-7)5-8-3-4-12(10)15(8)2/h6,8,12H,3-5H2,1-2H3,(H,16,17)
InChIKeyYMJYNDXUSWKMQJ-UHFFFAOYSA-N
XLogP1.78
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5,12-dimethyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,12-dimethyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carboxylic acid?
The IUPAC name of 5,12-dimethyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carboxylic acid (CID 112562021) is 5,12-dimethyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carboxylic acid.
What is the SMILES notation for 5,12-dimethyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carboxylic acid?
The canonical SMILES for 5,12-dimethyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carboxylic acid is Cc1nc2c(cc1C(=O)O)C1CCC(C2)N1C.
What is the InChIKey of 5,12-dimethyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carboxylic acid?
The InChIKey is YMJYNDXUSWKMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-7-9(13(16)17)6-10-11(14-7)5-8-3-4-12(10)15(8)2/h6,8,12H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 5,12-dimethyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carboxylic acid?
5,12-dimethyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-dimethyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carboxylic acid is sourced from PubChem (CID 112562021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).