trimethyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10,11-tricarboxylate

C16H15NO6 — CID 134869407

IUPACtrimethyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10,11-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2c3ccccc3C1N2C(=O)OC
InChIInChI=1S/C16H15NO6/c1-21-14(18)10-11(15(19)22-2)13-9-7-5-4-6-8(9)12(10)17(13)16(20)23-3/h4-7,12-13H,1-3H3
InChIKeyUMQKMZRJCQTEEF-UHFFFAOYSA-N
MW317.30 g/mol
LogP1.51
Rot. Bonds2

About trimethyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10,11-tricarboxylate

trimethyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10,11-tricarboxylate (PubChem CID 134869407) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is trimethyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10,11-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10,11-tricarboxylate
PubChem CID134869407
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Nametrimethyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10,11-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2c3ccccc3C1N2C(=O)OC
InChIInChI=1S/C16H15NO6/c1-21-14(18)10-11(15(19)22-2)13-9-7-5-4-6-8(9)12(10)17(13)16(20)23-3/h4-7,12-13H,1-3H3
InChIKeyUMQKMZRJCQTEEF-UHFFFAOYSA-N
XLogP1.51
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10,11-tricarboxylate?
The IUPAC name of trimethyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10,11-tricarboxylate (CID 134869407) is trimethyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10,11-tricarboxylate.
What is the SMILES notation for trimethyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10,11-tricarboxylate?
The canonical SMILES for trimethyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10,11-tricarboxylate is COC(=O)C1=C(C(=O)OC)C2c3ccccc3C1N2C(=O)OC.
What is the InChIKey of trimethyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10,11-tricarboxylate?
The InChIKey is UMQKMZRJCQTEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6/c1-21-14(18)10-11(15(19)22-2)13-9-7-5-4-6-8(9)12(10)17(13)16(20)23-3/h4-7,12-13H,1-3H3.
What are the key properties of trimethyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10,11-tricarboxylate?
trimethyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10,11-tricarboxylate has a molecular weight of 317.30 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10,11-tricarboxylate is sourced from PubChem (CID 134869407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).