(1S,6R)-12-nitroso-12-azatricyclo[4.4.3.01,6]tridec-3-ene

C12H18N2O — CID 94037220

IUPAC(1S,6R)-12-nitroso-12-azatricyclo[4.4.3.01,6]tridec-3-ene
SMILESO=NN1C[C@@]23CC=CC[C@@]2(CCCC3)C1
InChIInChI=1S/C12H18N2O/c15-13-14-9-11-5-1-2-6-12(11,10-14)8-4-3-7-11/h1-2H,3-10H2/t11-,12+
InChIKeyPSFGOJUFEIYFLX-TXEJJXNPSA-N
MW206.29 g/mol
LogP2.88
Rot. Bonds1

About (1S,6R)-12-nitroso-12-azatricyclo[4.4.3.01,6]tridec-3-ene

(1S,6R)-12-nitroso-12-azatricyclo[4.4.3.01,6]tridec-3-ene (PubChem CID 94037220) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is (1S,6R)-12-nitroso-12-azatricyclo[4.4.3.01,6]tridec-3-ene.

Molecular Properties

Compound Name(1S,6R)-12-nitroso-12-azatricyclo[4.4.3.01,6]tridec-3-ene
PubChem CID94037220
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name(1S,6R)-12-nitroso-12-azatricyclo[4.4.3.01,6]tridec-3-ene
SMILESO=NN1C[C@@]23CC=CC[C@@]2(CCCC3)C1
InChIInChI=1S/C12H18N2O/c15-13-14-9-11-5-1-2-6-12(11,10-14)8-4-3-7-11/h1-2H,3-10H2/t11-,12+
InChIKeyPSFGOJUFEIYFLX-TXEJJXNPSA-N
XLogP2.88
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.88
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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Related Compounds

12-nitroso-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene
CID 90482420
(Z)-[(1S,6R)-12-azatricyclo[4.4.3.01,6]tridec-3-en-12-yl]-[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-3-en-12-yl]diazene
CID 98533685
tricyclo[4.3.3.01,6]dodec-3-ene
CID 14114531
(1S,6S)-3-oxatricyclo[4.4.4.01,6]tetradec-8-ene-2,4-dione
CID 98164295
spiro[4.6]undec-2-ene
CID 123632667
spiro[4.7]dodec-2-ene
CID 173458049
(1R,6S,11R)-11-methyl-12-thiatricyclo[4.4.3.01,6]tridec-3-ene
CID 94034911
(1S,6R)-8-oxatricyclo[4.3.3.01,6]dodec-3-en-7-one
CID 10773668
tricyclo[4.4.3.01,6]tridec-3-ene-11,12,13-trione
CID 90482245
7-oxadispiro[4.0.46.45]tetradec-12-en-11-one
CID 14932389
(E)-bis(12-azatricyclo[4.4.3.01,6]trideca-2,4-dien-12-yl)diazene
CID 134081582
spiro[4.6]undeca-2,8-diene
CID 123157263

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-12-nitroso-12-azatricyclo[4.4.3.01,6]tridec-3-ene?
The IUPAC name of (1S,6R)-12-nitroso-12-azatricyclo[4.4.3.01,6]tridec-3-ene (CID 94037220) is (1S,6R)-12-nitroso-12-azatricyclo[4.4.3.01,6]tridec-3-ene.
What is the SMILES notation for (1S,6R)-12-nitroso-12-azatricyclo[4.4.3.01,6]tridec-3-ene?
The canonical SMILES for (1S,6R)-12-nitroso-12-azatricyclo[4.4.3.01,6]tridec-3-ene is O=NN1C[C@@]23CC=CC[C@@]2(CCCC3)C1.
What is the InChIKey of (1S,6R)-12-nitroso-12-azatricyclo[4.4.3.01,6]tridec-3-ene?
The InChIKey is PSFGOJUFEIYFLX-TXEJJXNPSA-N. The full InChI is InChI=1S/C12H18N2O/c15-13-14-9-11-5-1-2-6-12(11,10-14)8-4-3-7-11/h1-2H,3-10H2/t11-,12+.
What are the key properties of (1S,6R)-12-nitroso-12-azatricyclo[4.4.3.01,6]tridec-3-ene?
(1S,6R)-12-nitroso-12-azatricyclo[4.4.3.01,6]tridec-3-ene has a molecular weight of 206.29 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-12-nitroso-12-azatricyclo[4.4.3.01,6]tridec-3-ene is sourced from PubChem (CID 94037220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).