14-nitroso-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene

C13H12N4O — CID 163880833

IUPAC14-nitroso-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
SMILESO=NN1CC2CC(C1)c1cc3nccnc3cc12
InChIInChI=1S/C13H12N4O/c18-16-17-6-8-3-9(7-17)11-5-13-12(4-10(8)11)14-1-2-15-13/h1-2,4-5,8-9H,3,6-7H2
InChIKeyPTBAEGOZXFWTJH-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.20
Rot. Bonds1

About 14-nitroso-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene

14-nitroso-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene (PubChem CID 163880833) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 14-nitroso-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene.

Molecular Properties

Compound Name14-nitroso-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
PubChem CID163880833
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name14-nitroso-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
SMILESO=NN1CC2CC(C1)c1cc3nccnc3cc12
InChIInChI=1S/C13H12N4O/c18-16-17-6-8-3-9(7-17)11-5-13-12(4-10(8)11)14-1-2-15-13/h1-2,4-5,8-9H,3,6-7H2
InChIKeyPTBAEGOZXFWTJH-UHFFFAOYSA-N
XLogP2.20
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 14-nitroso-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene?
The IUPAC name of 14-nitroso-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene (CID 163880833) is 14-nitroso-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene.
What is the SMILES notation for 14-nitroso-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene?
The canonical SMILES for 14-nitroso-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene is O=NN1CC2CC(C1)c1cc3nccnc3cc12.
What is the InChIKey of 14-nitroso-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene?
The InChIKey is PTBAEGOZXFWTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c18-16-17-6-8-3-9(7-17)11-5-13-12(4-10(8)11)14-1-2-15-13/h1-2,4-5,8-9H,3,6-7H2.
What are the key properties of 14-nitroso-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene?
14-nitroso-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene has a molecular weight of 240.27 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-nitroso-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene is sourced from PubChem (CID 163880833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).