12-nitro-1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene

C11H6N6O2 — CID 140885595

IUPAC12-nitro-1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene
SMILESO=[N+]([O-])c1cccc2c1c[n+]1[n-]c3nccnc3n21
InChIInChI=1S/C11H6N6O2/c18-17(19)9-3-1-2-8-7(9)6-15-14-10-11(16(8)15)13-5-4-12-10/h1-6H
InChIKeyJDVUWHXGJPSEPG-UHFFFAOYSA-N
MW254.21 g/mol
LogP0.49
Rot. Bonds1

About 12-nitro-1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene

12-nitro-1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene (PubChem CID 140885595) has the molecular formula C11H6N6O2 and a molecular weight of 254.21 g/mol. Its IUPAC name is 12-nitro-1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene.

Molecular Properties

Compound Name12-nitro-1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene
PubChem CID140885595
Molecular FormulaC11H6N6O2
Molecular Weight254.21 g/mol
Exact Mass254.06
IUPAC Name12-nitro-1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene
SMILESO=[N+]([O-])c1cccc2c1c[n+]1[n-]c3nccnc3n21
InChIInChI=1S/C11H6N6O2/c18-17(19)9-3-1-2-8-7(9)6-15-14-10-11(16(8)15)13-5-4-12-10/h1-6H
InChIKeyJDVUWHXGJPSEPG-UHFFFAOYSA-N
XLogP0.49
TPSA91.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze 12-nitro-1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-nitro-1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene?
The IUPAC name of 12-nitro-1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene (CID 140885595) is 12-nitro-1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene.
What is the SMILES notation for 12-nitro-1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene?
The canonical SMILES for 12-nitro-1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene is O=[N+]([O-])c1cccc2c1c[n+]1[n-]c3nccnc3n21.
What is the InChIKey of 12-nitro-1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene?
The InChIKey is JDVUWHXGJPSEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N6O2/c18-17(19)9-3-1-2-8-7(9)6-15-14-10-11(16(8)15)13-5-4-12-10/h1-6H.
What are the key properties of 12-nitro-1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene?
12-nitro-1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene has a molecular weight of 254.21 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-nitro-1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene is sourced from PubChem (CID 140885595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).