5-oxido-8,14-diaza-5-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene

C13H13N3O — CID 154703516

IUPAC5-oxido-8,14-diaza-5-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
SMILES[O-][n+]1ccnc2cc3c(cc21)C1CNCC3C1
InChIInChI=1S/C13H13N3O/c17-16-2-1-15-12-4-10-8-3-9(7-14-6-8)11(10)5-13(12)16/h1-2,4-5,8-9,14H,3,6-7H2
InChIKeyCPZYDXXZPSCVME-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.04
Rot. Bonds

About 5-oxido-8,14-diaza-5-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene

5-oxido-8,14-diaza-5-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene (PubChem CID 154703516) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 5-oxido-8,14-diaza-5-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene.

Molecular Properties

Compound Name5-oxido-8,14-diaza-5-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
PubChem CID154703516
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name5-oxido-8,14-diaza-5-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
SMILES[O-][n+]1ccnc2cc3c(cc21)C1CNCC3C1
InChIInChI=1S/C13H13N3O/c17-16-2-1-15-12-4-10-8-3-9(7-14-6-8)11(10)5-13(12)16/h1-2,4-5,8-9,14H,3,6-7H2
InChIKeyCPZYDXXZPSCVME-UHFFFAOYSA-N
XLogP1.04
TPSA51.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-oxido-8,14-diaza-5-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene?
The IUPAC name of 5-oxido-8,14-diaza-5-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene (CID 154703516) is 5-oxido-8,14-diaza-5-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene.
What is the SMILES notation for 5-oxido-8,14-diaza-5-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene?
The canonical SMILES for 5-oxido-8,14-diaza-5-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene is [O-][n+]1ccnc2cc3c(cc21)C1CNCC3C1.
What is the InChIKey of 5-oxido-8,14-diaza-5-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene?
The InChIKey is CPZYDXXZPSCVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c17-16-2-1-15-12-4-10-8-3-9(7-14-6-8)11(10)5-13(12)16/h1-2,4-5,8-9,14H,3,6-7H2.
What are the key properties of 5-oxido-8,14-diaza-5-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene?
5-oxido-8,14-diaza-5-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene has a molecular weight of 227.27 g/mol, XLogP of 1.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxido-8,14-diaza-5-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene is sourced from PubChem (CID 154703516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).