2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione;2,2,2-trifluoroacetic acid

C14H13F3N2O4 — CID 19938282

IUPAC2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione;2,2,2-trifluoroacetic acid
SMILESCN1CCc2cn(C)c3c2C1=CC(=O)C3=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H12N2O2.C2HF3O2/c1-13-4-3-7-6-14(2)11-10(7)8(13)5-9(15)12(11)16;3-2(4,5)1(6)7/h5-6H,3-4H2,1-2H3;(H,6,7)
InChIKeyKXJAXOBRVSKSEE-UHFFFAOYSA-N
MW330.26 g/mol
LogP1.25
Rot. Bonds

About 2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione;2,2,2-trifluoroacetic acid

2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione;2,2,2-trifluoroacetic acid (PubChem CID 19938282) has the molecular formula C14H13F3N2O4 and a molecular weight of 330.26 g/mol. Its IUPAC name is 2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione;2,2,2-trifluoroacetic acid
PubChem CID19938282
Molecular FormulaC14H13F3N2O4
Molecular Weight330.26 g/mol
Exact Mass330.08
IUPAC Name2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione;2,2,2-trifluoroacetic acid
SMILESCN1CCc2cn(C)c3c2C1=CC(=O)C3=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H12N2O2.C2HF3O2/c1-13-4-3-7-6-14(2)11-10(7)8(13)5-9(15)12(11)16;3-2(4,5)1(6)7/h5-6H,3-4H2,1-2H3;(H,6,7)
InChIKeyKXJAXOBRVSKSEE-UHFFFAOYSA-N
XLogP1.25
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione;2,2,2-trifluoroacetic acid (CID 19938282) is 2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione;2,2,2-trifluoroacetic acid is CN1CCc2cn(C)c3c2C1=CC(=O)C3=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione;2,2,2-trifluoroacetic acid?
The InChIKey is KXJAXOBRVSKSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2.C2HF3O2/c1-13-4-3-7-6-14(2)11-10(7)8(13)5-9(15)12(11)16;3-2(4,5)1(6)7/h5-6H,3-4H2,1-2H3;(H,6,7).
What are the key properties of 2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione;2,2,2-trifluoroacetic acid?
2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione;2,2,2-trifluoroacetic acid has a molecular weight of 330.26 g/mol, XLogP of 1.25, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 19938282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).