4-nitro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

C12H14N2O2 — CID 10176791

IUPAC4-nitro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESO=[N+]([O-])c1ccc2c(c1)C1CNCC(C2)C1
InChIInChI=1S/C12H14N2O2/c15-14(16)11-2-1-9-3-8-4-10(7-13-6-8)12(9)5-11/h1-2,5,8,10,13H,3-4,6-7H2
InChIKeyKKVSVXVHHIOCHW-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.84
Rot. Bonds1

About 4-nitro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

4-nitro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (PubChem CID 10176791) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-nitro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name4-nitro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
PubChem CID10176791
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name4-nitro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESO=[N+]([O-])c1ccc2c(c1)C1CNCC(C2)C1
InChIInChI=1S/C12H14N2O2/c15-14(16)11-2-1-9-3-8-4-10(7-13-6-8)12(9)5-11/h1-2,5,8,10,13H,3-4,6-7H2
InChIKeyKKVSVXVHHIOCHW-UHFFFAOYSA-N
XLogP1.84
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.84
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 4-nitro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The IUPAC name of 4-nitro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (CID 10176791) is 4-nitro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for 4-nitro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for 4-nitro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is O=[N+]([O-])c1ccc2c(c1)C1CNCC(C2)C1.
What is the InChIKey of 4-nitro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The InChIKey is KKVSVXVHHIOCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c15-14(16)11-2-1-9-3-8-4-10(7-13-6-8)12(9)5-11/h1-2,5,8,10,13H,3-4,6-7H2.
What are the key properties of 4-nitro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
4-nitro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 218.26 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 10176791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).