ethyl 11-oxo-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carboxylate

C19H15N2O3+ — CID 20784262

IUPACethyl 11-oxo-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carboxylate
SMILESCCOC(=O)c1cc2cccc3c[n+](-c4ccccc4)c(=O)n1c23
InChIInChI=1S/C19H15N2O3/c1-2-24-18(22)16-11-13-7-6-8-14-12-20(15-9-4-3-5-10-15)19(23)21(16)17(13)14/h3-12H,2H2,1H3/q+1
InChIKeyZTQCUJVFAAVUGW-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.34
Rot. Bonds3

About ethyl 11-oxo-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carboxylate

ethyl 11-oxo-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carboxylate (PubChem CID 20784262) has the molecular formula C19H15N2O3+ and a molecular weight of 319.34 g/mol. Its IUPAC name is ethyl 11-oxo-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carboxylate.

Molecular Properties

Compound Nameethyl 11-oxo-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carboxylate
PubChem CID20784262
Molecular FormulaC19H15N2O3+
Molecular Weight319.34 g/mol
Exact Mass319.11
IUPAC Nameethyl 11-oxo-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carboxylate
SMILESCCOC(=O)c1cc2cccc3c[n+](-c4ccccc4)c(=O)n1c23
InChIInChI=1S/C19H15N2O3/c1-2-24-18(22)16-11-13-7-6-8-14-12-20(15-9-4-3-5-10-15)19(23)21(16)17(13)14/h3-12H,2H2,1H3/q+1
InChIKeyZTQCUJVFAAVUGW-UHFFFAOYSA-N
XLogP2.34
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 11-oxo-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 11-oxo-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carboxylate?
The IUPAC name of ethyl 11-oxo-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carboxylate (CID 20784262) is ethyl 11-oxo-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carboxylate.
What is the SMILES notation for ethyl 11-oxo-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carboxylate?
The canonical SMILES for ethyl 11-oxo-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carboxylate is CCOC(=O)c1cc2cccc3c[n+](-c4ccccc4)c(=O)n1c23.
What is the InChIKey of ethyl 11-oxo-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carboxylate?
The InChIKey is ZTQCUJVFAAVUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N2O3/c1-2-24-18(22)16-11-13-7-6-8-14-12-20(15-9-4-3-5-10-15)19(23)21(16)17(13)14/h3-12H,2H2,1H3/q+1.
What are the key properties of ethyl 11-oxo-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carboxylate?
ethyl 11-oxo-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carboxylate has a molecular weight of 319.34 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-oxo-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carboxylate is sourced from PubChem (CID 20784262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).