4,9,12-trimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid

C15H17NO3 — CID 58930755

IUPAC4,9,12-trimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid
SMILESCc1ccc2c(c1)C1CC(C)(C(=O)O)C2N(C)C1=O
InChIInChI=1S/C15H17NO3/c1-8-4-5-9-10(6-8)11-7-15(2,14(18)19)12(9)16(3)13(11)17/h4-6,11-12H,7H2,1-3H3,(H,18,19)
InChIKeyMICZOIJASKEVJX-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.09
Rot. Bonds1

About 4,9,12-trimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid

4,9,12-trimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid (PubChem CID 58930755) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4,9,12-trimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid.

Molecular Properties

Compound Name4,9,12-trimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid
PubChem CID58930755
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name4,9,12-trimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid
SMILESCc1ccc2c(c1)C1CC(C)(C(=O)O)C2N(C)C1=O
InChIInChI=1S/C15H17NO3/c1-8-4-5-9-10(6-8)11-7-15(2,14(18)19)12(9)16(3)13(11)17/h4-6,11-12H,7H2,1-3H3,(H,18,19)
InChIKeyMICZOIJASKEVJX-UHFFFAOYSA-N
XLogP2.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,9,12-trimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid?
The IUPAC name of 4,9,12-trimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid (CID 58930755) is 4,9,12-trimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid.
What is the SMILES notation for 4,9,12-trimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid?
The canonical SMILES for 4,9,12-trimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid is Cc1ccc2c(c1)C1CC(C)(C(=O)O)C2N(C)C1=O.
What is the InChIKey of 4,9,12-trimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid?
The InChIKey is MICZOIJASKEVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-8-4-5-9-10(6-8)11-7-15(2,14(18)19)12(9)16(3)13(11)17/h4-6,11-12H,7H2,1-3H3,(H,18,19).
What are the key properties of 4,9,12-trimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid?
4,9,12-trimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,12-trimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid is sourced from PubChem (CID 58930755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).