8-nitrotricyclo[5.2.2.12,6]dodeca-1(9),2(12),3,5,7,10-hexaen-4-ol

C12H7NO3 — CID 56622147

IUPAC8-nitrotricyclo[5.2.2.12,6]dodeca-1(9),2(12),3,5,7,10-hexaen-4-ol
SMILESO=[N+]([O-])c1cc2ccc1-c1cc(O)cc-2c1
InChIInChI=1S/C12H7NO3/c14-10-4-8-3-9(5-10)11-2-1-7(8)6-12(11)13(15)16/h1-6,14H
InChIKeyXKHZZGDQWPHGRL-UHFFFAOYSA-N
MW213.19 g/mol
LogP2.95
Rot. Bonds1

About 8-nitrotricyclo[5.2.2.12,6]dodeca-1(9),2(12),3,5,7,10-hexaen-4-ol

8-nitrotricyclo[5.2.2.12,6]dodeca-1(9),2(12),3,5,7,10-hexaen-4-ol (PubChem CID 56622147) has the molecular formula C12H7NO3 and a molecular weight of 213.19 g/mol. Its IUPAC name is 8-nitrotricyclo[5.2.2.12,6]dodeca-1(9),2(12),3,5,7,10-hexaen-4-ol.

Molecular Properties

Compound Name8-nitrotricyclo[5.2.2.12,6]dodeca-1(9),2(12),3,5,7,10-hexaen-4-ol
PubChem CID56622147
Molecular FormulaC12H7NO3
Molecular Weight213.19 g/mol
Exact Mass213.04
IUPAC Name8-nitrotricyclo[5.2.2.12,6]dodeca-1(9),2(12),3,5,7,10-hexaen-4-ol
SMILESO=[N+]([O-])c1cc2ccc1-c1cc(O)cc-2c1
InChIInChI=1S/C12H7NO3/c14-10-4-8-3-9(5-10)11-2-1-7(8)6-12(11)13(15)16/h1-6,14H
InChIKeyXKHZZGDQWPHGRL-UHFFFAOYSA-N
XLogP2.95
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-nitrotricyclo[5.2.2.12,6]dodeca-1(9),2(12),3,5,7,10-hexaen-4-ol?
The IUPAC name of 8-nitrotricyclo[5.2.2.12,6]dodeca-1(9),2(12),3,5,7,10-hexaen-4-ol (CID 56622147) is 8-nitrotricyclo[5.2.2.12,6]dodeca-1(9),2(12),3,5,7,10-hexaen-4-ol.
What is the SMILES notation for 8-nitrotricyclo[5.2.2.12,6]dodeca-1(9),2(12),3,5,7,10-hexaen-4-ol?
The canonical SMILES for 8-nitrotricyclo[5.2.2.12,6]dodeca-1(9),2(12),3,5,7,10-hexaen-4-ol is O=[N+]([O-])c1cc2ccc1-c1cc(O)cc-2c1.
What is the InChIKey of 8-nitrotricyclo[5.2.2.12,6]dodeca-1(9),2(12),3,5,7,10-hexaen-4-ol?
The InChIKey is XKHZZGDQWPHGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO3/c14-10-4-8-3-9(5-10)11-2-1-7(8)6-12(11)13(15)16/h1-6,14H.
What are the key properties of 8-nitrotricyclo[5.2.2.12,6]dodeca-1(9),2(12),3,5,7,10-hexaen-4-ol?
8-nitrotricyclo[5.2.2.12,6]dodeca-1(9),2(12),3,5,7,10-hexaen-4-ol has a molecular weight of 213.19 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitrotricyclo[5.2.2.12,6]dodeca-1(9),2(12),3,5,7,10-hexaen-4-ol is sourced from PubChem (CID 56622147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).