ethyl (1E)-N-(5-methyl-8-oxo-2,4,6,7,10-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)ethanimidate

C13H14N6O2 — CID 14642377

IUPACethyl (1E)-N-(5-methyl-8-oxo-2,4,6,7,10-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)ethanimidate
SMILESCCO/C(C)=N/n1c(C)nn2c(=O)c3ncccc3nc12
InChIInChI=1S/C13H14N6O2/c1-4-21-9(3)17-18-8(2)16-19-12(20)11-10(15-13(18)19)6-5-7-14-11/h5-7H,4H2,1-3H3/b17-9+
InChIKeyXLNUQUOJJLLQFH-RQZCQDPDSA-N
MW286.30 g/mol
LogP0.97
Rot. Bonds2

About ethyl (1E)-N-(5-methyl-8-oxo-2,4,6,7,10-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)ethanimidate

ethyl (1E)-N-(5-methyl-8-oxo-2,4,6,7,10-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)ethanimidate (PubChem CID 14642377) has the molecular formula C13H14N6O2 and a molecular weight of 286.30 g/mol. Its IUPAC name is ethyl (1E)-N-(5-methyl-8-oxo-2,4,6,7,10-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)ethanimidate.

Molecular Properties

Compound Nameethyl (1E)-N-(5-methyl-8-oxo-2,4,6,7,10-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)ethanimidate
PubChem CID14642377
Molecular FormulaC13H14N6O2
Molecular Weight286.30 g/mol
Exact Mass286.12
IUPAC Nameethyl (1E)-N-(5-methyl-8-oxo-2,4,6,7,10-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)ethanimidate
SMILESCCO/C(C)=N/n1c(C)nn2c(=O)c3ncccc3nc12
InChIInChI=1S/C13H14N6O2/c1-4-21-9(3)17-18-8(2)16-19-12(20)11-10(15-13(18)19)6-5-7-14-11/h5-7H,4H2,1-3H3/b17-9+
InChIKeyXLNUQUOJJLLQFH-RQZCQDPDSA-N
XLogP0.97
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl (1E)-N-(5-methyl-8-oxo-2,4,6,7,10-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)ethanimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-N-(5-methyl-8-oxo-2,4,6,7,10-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)ethanimidate?
The IUPAC name of ethyl (1E)-N-(5-methyl-8-oxo-2,4,6,7,10-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)ethanimidate (CID 14642377) is ethyl (1E)-N-(5-methyl-8-oxo-2,4,6,7,10-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)ethanimidate.
What is the SMILES notation for ethyl (1E)-N-(5-methyl-8-oxo-2,4,6,7,10-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)ethanimidate?
The canonical SMILES for ethyl (1E)-N-(5-methyl-8-oxo-2,4,6,7,10-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)ethanimidate is CCO/C(C)=N/n1c(C)nn2c(=O)c3ncccc3nc12.
What is the InChIKey of ethyl (1E)-N-(5-methyl-8-oxo-2,4,6,7,10-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)ethanimidate?
The InChIKey is XLNUQUOJJLLQFH-RQZCQDPDSA-N. The full InChI is InChI=1S/C13H14N6O2/c1-4-21-9(3)17-18-8(2)16-19-12(20)11-10(15-13(18)19)6-5-7-14-11/h5-7H,4H2,1-3H3/b17-9+.
What are the key properties of ethyl (1E)-N-(5-methyl-8-oxo-2,4,6,7,10-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)ethanimidate?
ethyl (1E)-N-(5-methyl-8-oxo-2,4,6,7,10-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)ethanimidate has a molecular weight of 286.30 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-N-(5-methyl-8-oxo-2,4,6,7,10-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)ethanimidate is sourced from PubChem (CID 14642377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).