11-nitro-6,7-diaza-2-azonia-3-azanidatricyclo[6.4.0.02,6]dodeca-1,4,7,9,11-pentaene

C8H5N5O2 — CID 10608205

IUPAC11-nitro-6,7-diaza-2-azonia-3-azanidatricyclo[6.4.0.02,6]dodeca-1,4,7,9,11-pentaene
SMILESO=[N+]([O-])c1ccc2nn3cc[n-][n+]3c2c1
InChIInChI=1S/C8H5N5O2/c14-13(15)6-1-2-7-8(5-6)12-9-3-4-11(12)10-7/h1-5H
InChIKeyWLCXQOAMNWDERD-UHFFFAOYSA-N
MW203.16 g/mol
LogP-0.06
Rot. Bonds1

About 11-nitro-6,7-diaza-2-azonia-3-azanidatricyclo[6.4.0.02,6]dodeca-1,4,7,9,11-pentaene

11-nitro-6,7-diaza-2-azonia-3-azanidatricyclo[6.4.0.02,6]dodeca-1,4,7,9,11-pentaene (PubChem CID 10608205) has the molecular formula C8H5N5O2 and a molecular weight of 203.16 g/mol. Its IUPAC name is 11-nitro-6,7-diaza-2-azonia-3-azanidatricyclo[6.4.0.02,6]dodeca-1,4,7,9,11-pentaene.

Molecular Properties

Compound Name11-nitro-6,7-diaza-2-azonia-3-azanidatricyclo[6.4.0.02,6]dodeca-1,4,7,9,11-pentaene
PubChem CID10608205
Molecular FormulaC8H5N5O2
Molecular Weight203.16 g/mol
Exact Mass203.04
IUPAC Name11-nitro-6,7-diaza-2-azonia-3-azanidatricyclo[6.4.0.02,6]dodeca-1,4,7,9,11-pentaene
SMILESO=[N+]([O-])c1ccc2nn3cc[n-][n+]3c2c1
InChIInChI=1S/C8H5N5O2/c14-13(15)6-1-2-7-8(5-6)12-9-3-4-11(12)10-7/h1-5H
InChIKeyWLCXQOAMNWDERD-UHFFFAOYSA-N
XLogP-0.06
TPSA78.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.16
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 145237934
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Frequently Asked Questions

What is the IUPAC name of 11-nitro-6,7-diaza-2-azonia-3-azanidatricyclo[6.4.0.02,6]dodeca-1,4,7,9,11-pentaene?
The IUPAC name of 11-nitro-6,7-diaza-2-azonia-3-azanidatricyclo[6.4.0.02,6]dodeca-1,4,7,9,11-pentaene (CID 10608205) is 11-nitro-6,7-diaza-2-azonia-3-azanidatricyclo[6.4.0.02,6]dodeca-1,4,7,9,11-pentaene.
What is the SMILES notation for 11-nitro-6,7-diaza-2-azonia-3-azanidatricyclo[6.4.0.02,6]dodeca-1,4,7,9,11-pentaene?
The canonical SMILES for 11-nitro-6,7-diaza-2-azonia-3-azanidatricyclo[6.4.0.02,6]dodeca-1,4,7,9,11-pentaene is O=[N+]([O-])c1ccc2nn3cc[n-][n+]3c2c1.
What is the InChIKey of 11-nitro-6,7-diaza-2-azonia-3-azanidatricyclo[6.4.0.02,6]dodeca-1,4,7,9,11-pentaene?
The InChIKey is WLCXQOAMNWDERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N5O2/c14-13(15)6-1-2-7-8(5-6)12-9-3-4-11(12)10-7/h1-5H.
What are the key properties of 11-nitro-6,7-diaza-2-azonia-3-azanidatricyclo[6.4.0.02,6]dodeca-1,4,7,9,11-pentaene?
11-nitro-6,7-diaza-2-azonia-3-azanidatricyclo[6.4.0.02,6]dodeca-1,4,7,9,11-pentaene has a molecular weight of 203.16 g/mol, XLogP of -0.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-nitro-6,7-diaza-2-azonia-3-azanidatricyclo[6.4.0.02,6]dodeca-1,4,7,9,11-pentaene is sourced from PubChem (CID 10608205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).