12-nitroso-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene

C12H16N2O — CID 90482420

IUPAC12-nitroso-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene
SMILESO=NN1CC23CC=CCC2(CC=CC3)C1
InChIInChI=1S/C12H16N2O/c15-13-14-9-11-5-1-2-6-12(11,10-14)8-4-3-7-11/h1-4H,5-10H2
InChIKeyWEOFLFZNFTXTFJ-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.66
Rot. Bonds1

About 12-nitroso-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene

12-nitroso-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene (PubChem CID 90482420) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 12-nitroso-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene.

Molecular Properties

Compound Name12-nitroso-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene
PubChem CID90482420
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name12-nitroso-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene
SMILESO=NN1CC23CC=CCC2(CC=CC3)C1
InChIInChI=1S/C12H16N2O/c15-13-14-9-11-5-1-2-6-12(11,10-14)8-4-3-7-11/h1-4H,5-10H2
InChIKeyWEOFLFZNFTXTFJ-UHFFFAOYSA-N
XLogP2.66
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-nitroso-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene?
The IUPAC name of 12-nitroso-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene (CID 90482420) is 12-nitroso-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene.
What is the SMILES notation for 12-nitroso-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene?
The canonical SMILES for 12-nitroso-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene is O=NN1CC23CC=CCC2(CC=CC3)C1.
What is the InChIKey of 12-nitroso-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene?
The InChIKey is WEOFLFZNFTXTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c15-13-14-9-11-5-1-2-6-12(11,10-14)8-4-3-7-11/h1-4H,5-10H2.
What are the key properties of 12-nitroso-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene?
12-nitroso-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene has a molecular weight of 204.27 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-nitroso-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene is sourced from PubChem (CID 90482420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).