3,6-bis(2-nitrophenyl)-1,4-dihydro-1,2,4,5-tetrazine

C14H10N6O4 — CID 134109320

IUPAC3,6-bis(2-nitrophenyl)-1,4-dihydro-1,2,4,5-tetrazine
SMILESO=[N+]([O-])c1ccccc1C1=NNC(c2ccccc2[N+](=O)[O-])=NN1
InChIInChI=1S/C14H10N6O4/c21-19(22)11-7-3-1-5-9(11)13-15-17-14(18-16-13)10-6-2-4-8-12(10)20(23)24/h1-8H,(H,15,16)(H,17,18)
InChIKeyUXFHERYZFHOTGX-UHFFFAOYSA-N
MW326.27 g/mol
LogP1.72
Rot. Bonds4

About 3,6-bis(2-nitrophenyl)-1,4-dihydro-1,2,4,5-tetrazine

3,6-bis(2-nitrophenyl)-1,4-dihydro-1,2,4,5-tetrazine (PubChem CID 134109320) has the molecular formula C14H10N6O4 and a molecular weight of 326.27 g/mol. Its IUPAC name is 3,6-bis(2-nitrophenyl)-1,4-dihydro-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3,6-bis(2-nitrophenyl)-1,4-dihydro-1,2,4,5-tetrazine
PubChem CID134109320
Molecular FormulaC14H10N6O4
Molecular Weight326.27 g/mol
Exact Mass326.08
IUPAC Name3,6-bis(2-nitrophenyl)-1,4-dihydro-1,2,4,5-tetrazine
SMILESO=[N+]([O-])c1ccccc1C1=NNC(c2ccccc2[N+](=O)[O-])=NN1
InChIInChI=1S/C14H10N6O4/c21-19(22)11-7-3-1-5-9(11)13-15-17-14(18-16-13)10-6-2-4-8-12(10)20(23)24/h1-8H,(H,15,16)(H,17,18)
InChIKeyUXFHERYZFHOTGX-UHFFFAOYSA-N
XLogP1.72
TPSA135.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 51.72
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(2-nitrophenyl)-1,4-dihydro-1,2,4,5-tetrazine?
The IUPAC name of 3,6-bis(2-nitrophenyl)-1,4-dihydro-1,2,4,5-tetrazine (CID 134109320) is 3,6-bis(2-nitrophenyl)-1,4-dihydro-1,2,4,5-tetrazine.
What is the SMILES notation for 3,6-bis(2-nitrophenyl)-1,4-dihydro-1,2,4,5-tetrazine?
The canonical SMILES for 3,6-bis(2-nitrophenyl)-1,4-dihydro-1,2,4,5-tetrazine is O=[N+]([O-])c1ccccc1C1=NNC(c2ccccc2[N+](=O)[O-])=NN1.
What is the InChIKey of 3,6-bis(2-nitrophenyl)-1,4-dihydro-1,2,4,5-tetrazine?
The InChIKey is UXFHERYZFHOTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6O4/c21-19(22)11-7-3-1-5-9(11)13-15-17-14(18-16-13)10-6-2-4-8-12(10)20(23)24/h1-8H,(H,15,16)(H,17,18).
What are the key properties of 3,6-bis(2-nitrophenyl)-1,4-dihydro-1,2,4,5-tetrazine?
3,6-bis(2-nitrophenyl)-1,4-dihydro-1,2,4,5-tetrazine has a molecular weight of 326.27 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(2-nitrophenyl)-1,4-dihydro-1,2,4,5-tetrazine is sourced from PubChem (CID 134109320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).