ethyl 10-methyl-11-oxido-2,3,7-triaza-11-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate

C13H12N4O3 — CID 3073332

IUPACethyl 10-methyl-11-oxido-2,3,7-triaza-11-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate
SMILESCCOC(=O)c1cnn2c1ncc1c(C)[n+]([O-])ccc12
InChIInChI=1S/C13H12N4O3/c1-3-20-13(18)10-7-15-17-11-4-5-16(19)8(2)9(11)6-14-12(10)17/h4-7H,3H2,1-2H3
InChIKeyNCTXMORTTRZPAV-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.00
Rot. Bonds2

About ethyl 10-methyl-11-oxido-2,3,7-triaza-11-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate

ethyl 10-methyl-11-oxido-2,3,7-triaza-11-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate (PubChem CID 3073332) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is ethyl 10-methyl-11-oxido-2,3,7-triaza-11-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 10-methyl-11-oxido-2,3,7-triaza-11-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate
PubChem CID3073332
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Nameethyl 10-methyl-11-oxido-2,3,7-triaza-11-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate
SMILESCCOC(=O)c1cnn2c1ncc1c(C)[n+]([O-])ccc12
InChIInChI=1S/C13H12N4O3/c1-3-20-13(18)10-7-15-17-11-4-5-16(19)8(2)9(11)6-14-12(10)17/h4-7H,3H2,1-2H3
InChIKeyNCTXMORTTRZPAV-UHFFFAOYSA-N
XLogP1.00
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 10-methyl-11-oxido-2,3,7-triaza-11-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 10-methyl-11-oxido-2,3,7-triaza-11-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate?
The IUPAC name of ethyl 10-methyl-11-oxido-2,3,7-triaza-11-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate (CID 3073332) is ethyl 10-methyl-11-oxido-2,3,7-triaza-11-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate.
What is the SMILES notation for ethyl 10-methyl-11-oxido-2,3,7-triaza-11-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate?
The canonical SMILES for ethyl 10-methyl-11-oxido-2,3,7-triaza-11-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate is CCOC(=O)c1cnn2c1ncc1c(C)[n+]([O-])ccc12.
What is the InChIKey of ethyl 10-methyl-11-oxido-2,3,7-triaza-11-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate?
The InChIKey is NCTXMORTTRZPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-3-20-13(18)10-7-15-17-11-4-5-16(19)8(2)9(11)6-14-12(10)17/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 10-methyl-11-oxido-2,3,7-triaza-11-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate?
ethyl 10-methyl-11-oxido-2,3,7-triaza-11-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate has a molecular weight of 272.26 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-methyl-11-oxido-2,3,7-triaza-11-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate is sourced from PubChem (CID 3073332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).