(1S,12S)-6,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylic acid

C14H15NO3 — CID 146031229

IUPAC(1S,12S)-6,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylic acid
SMILESCc1cccc2c1C1NC(=O)[C@H]2C[C@]1(C)C(=O)O
InChIInChI=1S/C14H15NO3/c1-7-4-3-5-8-9-6-14(2,13(17)18)11(10(7)8)15-12(9)16/h3-5,9,11H,6H2,1-2H3,(H,15,16)(H,17,18)/t9-,11?,14-/m0/s1
InChIKeyGYEDZDBDSHYVRL-SPDZDTJJSA-N
MW245.28 g/mol
LogP1.74
Rot. Bonds1

About (1S,12S)-6,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylic acid

(1S,12S)-6,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylic acid (PubChem CID 146031229) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (1S,12S)-6,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylic acid.

Molecular Properties

Compound Name(1S,12S)-6,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylic acid
PubChem CID146031229
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(1S,12S)-6,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylic acid
SMILESCc1cccc2c1C1NC(=O)[C@H]2C[C@]1(C)C(=O)O
InChIInChI=1S/C14H15NO3/c1-7-4-3-5-8-9-6-14(2,13(17)18)11(10(7)8)15-12(9)16/h3-5,9,11H,6H2,1-2H3,(H,15,16)(H,17,18)/t9-,11?,14-/m0/s1
InChIKeyGYEDZDBDSHYVRL-SPDZDTJJSA-N
XLogP1.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,12S)-6,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylic acid?
The IUPAC name of (1S,12S)-6,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylic acid (CID 146031229) is (1S,12S)-6,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylic acid.
What is the SMILES notation for (1S,12S)-6,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylic acid?
The canonical SMILES for (1S,12S)-6,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylic acid is Cc1cccc2c1C1NC(=O)[C@H]2C[C@]1(C)C(=O)O.
What is the InChIKey of (1S,12S)-6,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylic acid?
The InChIKey is GYEDZDBDSHYVRL-SPDZDTJJSA-N. The full InChI is InChI=1S/C14H15NO3/c1-7-4-3-5-8-9-6-14(2,13(17)18)11(10(7)8)15-12(9)16/h3-5,9,11H,6H2,1-2H3,(H,15,16)(H,17,18)/t9-,11?,14-/m0/s1.
What are the key properties of (1S,12S)-6,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylic acid?
(1S,12S)-6,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 1.74, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S)-6,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylic acid is sourced from PubChem (CID 146031229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).