1,2,3-trinitrophenazine

C12H5N5O6 — CID 175246743

IUPAC1,2,3-trinitrophenazine
SMILESO=[N+]([O-])c1cc2nc3ccccc3nc2c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C12H5N5O6/c18-15(19)9-5-8-10(12(17(22)23)11(9)16(20)21)14-7-4-2-1-3-6(7)13-8/h1-5H
InChIKeyAQHXLGOOUGEDDH-UHFFFAOYSA-N
MW315.20 g/mol
LogP2.51
Rot. Bonds3

About 1,2,3-trinitrophenazine

1,2,3-trinitrophenazine (PubChem CID 175246743) has the molecular formula C12H5N5O6 and a molecular weight of 315.20 g/mol. Its IUPAC name is 1,2,3-trinitrophenazine.

Molecular Properties

Compound Name1,2,3-trinitrophenazine
PubChem CID175246743
Molecular FormulaC12H5N5O6
Molecular Weight315.20 g/mol
Exact Mass315.02
IUPAC Name1,2,3-trinitrophenazine
SMILESO=[N+]([O-])c1cc2nc3ccccc3nc2c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C12H5N5O6/c18-15(19)9-5-8-10(12(17(22)23)11(9)16(20)21)14-7-4-2-1-3-6(7)13-8/h1-5H
InChIKeyAQHXLGOOUGEDDH-UHFFFAOYSA-N
XLogP2.51
TPSA155.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trinitrophenazine?
The IUPAC name of 1,2,3-trinitrophenazine (CID 175246743) is 1,2,3-trinitrophenazine.
What is the SMILES notation for 1,2,3-trinitrophenazine?
The canonical SMILES for 1,2,3-trinitrophenazine is O=[N+]([O-])c1cc2nc3ccccc3nc2c([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 1,2,3-trinitrophenazine?
The InChIKey is AQHXLGOOUGEDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5N5O6/c18-15(19)9-5-8-10(12(17(22)23)11(9)16(20)21)14-7-4-2-1-3-6(7)13-8/h1-5H.
What are the key properties of 1,2,3-trinitrophenazine?
1,2,3-trinitrophenazine has a molecular weight of 315.20 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trinitrophenazine is sourced from PubChem (CID 175246743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).