(1S,2S,6R)-1,4-dinitrosotricyclo[4.2.0.02,5]octa-3,7-diene

C8H6N2O2 — CID 100931778

IUPAC(1S,2S,6R)-1,4-dinitrosotricyclo[4.2.0.02,5]octa-3,7-diene
SMILESO=NC1=C[C@H]2C1[C@H]1C=C[C@]12N=O
InChIInChI=1S/C8H6N2O2/c11-9-6-3-5-7(6)4-1-2-8(4,5)10-12/h1-5,7H/t4-,5+,7?,8+/m1/s1
InChIKeyKHUCJGOOOBXZMB-WMDNSZJCSA-N
MW162.15 g/mol
LogP1.59
Rot. Bonds2

About (1S,2S,6R)-1,4-dinitrosotricyclo[4.2.0.02,5]octa-3,7-diene

(1S,2S,6R)-1,4-dinitrosotricyclo[4.2.0.02,5]octa-3,7-diene (PubChem CID 100931778) has the molecular formula C8H6N2O2 and a molecular weight of 162.15 g/mol. Its IUPAC name is (1S,2S,6R)-1,4-dinitrosotricyclo[4.2.0.02,5]octa-3,7-diene.

Molecular Properties

Compound Name(1S,2S,6R)-1,4-dinitrosotricyclo[4.2.0.02,5]octa-3,7-diene
PubChem CID100931778
Molecular FormulaC8H6N2O2
Molecular Weight162.15 g/mol
Exact Mass162.04
IUPAC Name(1S,2S,6R)-1,4-dinitrosotricyclo[4.2.0.02,5]octa-3,7-diene
SMILESO=NC1=C[C@H]2C1[C@H]1C=C[C@]12N=O
InChIInChI=1S/C8H6N2O2/c11-9-6-3-5-7(6)4-1-2-8(4,5)10-12/h1-5,7H/t4-,5+,7?,8+/m1/s1
InChIKeyKHUCJGOOOBXZMB-WMDNSZJCSA-N
XLogP1.59
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R)-1,4-dinitrosotricyclo[4.2.0.02,5]octa-3,7-diene?
The IUPAC name of (1S,2S,6R)-1,4-dinitrosotricyclo[4.2.0.02,5]octa-3,7-diene (CID 100931778) is (1S,2S,6R)-1,4-dinitrosotricyclo[4.2.0.02,5]octa-3,7-diene.
What is the SMILES notation for (1S,2S,6R)-1,4-dinitrosotricyclo[4.2.0.02,5]octa-3,7-diene?
The canonical SMILES for (1S,2S,6R)-1,4-dinitrosotricyclo[4.2.0.02,5]octa-3,7-diene is O=NC1=C[C@H]2C1[C@H]1C=C[C@]12N=O.
What is the InChIKey of (1S,2S,6R)-1,4-dinitrosotricyclo[4.2.0.02,5]octa-3,7-diene?
The InChIKey is KHUCJGOOOBXZMB-WMDNSZJCSA-N. The full InChI is InChI=1S/C8H6N2O2/c11-9-6-3-5-7(6)4-1-2-8(4,5)10-12/h1-5,7H/t4-,5+,7?,8+/m1/s1.
What are the key properties of (1S,2S,6R)-1,4-dinitrosotricyclo[4.2.0.02,5]octa-3,7-diene?
(1S,2S,6R)-1,4-dinitrosotricyclo[4.2.0.02,5]octa-3,7-diene has a molecular weight of 162.15 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R)-1,4-dinitrosotricyclo[4.2.0.02,5]octa-3,7-diene is sourced from PubChem (CID 100931778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).