(11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) nitrate

C11H11NO4 — CID 45272169

IUPAC(11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) nitrate
SMILESO=[N+]([O-])OC1CC2c3ccccc3C1C2O
InChIInChI=1S/C11H11NO4/c13-11-8-5-9(16-12(14)15)10(11)7-4-2-1-3-6(7)8/h1-4,8-11,13H,5H2
InChIKeyVSCRBMJSUFZPPS-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.21
Rot. Bonds2

About (11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) nitrate

(11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) nitrate (PubChem CID 45272169) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is (11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) nitrate.

Molecular Properties

Compound Name(11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) nitrate
PubChem CID45272169
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name(11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) nitrate
SMILESO=[N+]([O-])OC1CC2c3ccccc3C1C2O
InChIInChI=1S/C11H11NO4/c13-11-8-5-9(16-12(14)15)10(11)7-4-2-1-3-6(7)8/h1-4,8-11,13H,5H2
InChIKeyVSCRBMJSUFZPPS-UHFFFAOYSA-N
XLogP1.21
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) nitrate?
The IUPAC name of (11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) nitrate (CID 45272169) is (11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) nitrate.
What is the SMILES notation for (11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) nitrate?
The canonical SMILES for (11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) nitrate is O=[N+]([O-])OC1CC2c3ccccc3C1C2O.
What is the InChIKey of (11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) nitrate?
The InChIKey is VSCRBMJSUFZPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c13-11-8-5-9(16-12(14)15)10(11)7-4-2-1-3-6(7)8/h1-4,8-11,13H,5H2.
What are the key properties of (11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) nitrate?
(11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) nitrate has a molecular weight of 221.21 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) nitrate is sourced from PubChem (CID 45272169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).