3-(4-nitrophenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium

C13H8N4O4 — CID 177499364

IUPAC3-(4-nitrophenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium
SMILESO=[N+]([O-])c1ccc(-c2n[n+]([O-])c3ccccc3[n+]2[O-])cc1
InChIInChI=1S/C13H8N4O4/c18-15-11-3-1-2-4-12(11)16(19)14-13(15)9-5-7-10(8-6-9)17(20)21/h1-8H
InChIKeyVXVNDSUTIQCSCW-UHFFFAOYSA-N
MW284.23 g/mol
LogP1.08
Rot. Bonds2

About 3-(4-nitrophenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium

3-(4-nitrophenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium (PubChem CID 177499364) has the molecular formula C13H8N4O4 and a molecular weight of 284.23 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium.

Molecular Properties

Compound Name3-(4-nitrophenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium
PubChem CID177499364
Molecular FormulaC13H8N4O4
Molecular Weight284.23 g/mol
Exact Mass284.05
IUPAC Name3-(4-nitrophenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium
SMILESO=[N+]([O-])c1ccc(-c2n[n+]([O-])c3ccccc3[n+]2[O-])cc1
InChIInChI=1S/C13H8N4O4/c18-15-11-3-1-2-4-12(11)16(19)14-13(15)9-5-7-10(8-6-9)17(20)21/h1-8H
InChIKeyVXVNDSUTIQCSCW-UHFFFAOYSA-N
XLogP1.08
TPSA109.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'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

5-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-oxadiazol-4-ium
CID 10869781
6-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-triazin-4-ium
CID 6409490
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
6-nitro-2,4-dioxido-1,2,3,4-benzotetrazine-2,4-diium
CID 10878384
5,6,11,12-tetrakis(4-nitrophenyl)tetracene
CID 71427655
benzene;iron;nitrobenzene
CID 174446919
azane;nitrobenzene
CID 23197461
azanium nitrobenzene
CID 22989049
arsane;nitrobenzene
CID 174282180

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium?
The IUPAC name of 3-(4-nitrophenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium (CID 177499364) is 3-(4-nitrophenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium.
What is the SMILES notation for 3-(4-nitrophenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium?
The canonical SMILES for 3-(4-nitrophenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium is O=[N+]([O-])c1ccc(-c2n[n+]([O-])c3ccccc3[n+]2[O-])cc1.
What is the InChIKey of 3-(4-nitrophenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium?
The InChIKey is VXVNDSUTIQCSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O4/c18-15-11-3-1-2-4-12(11)16(19)14-13(15)9-5-7-10(8-6-9)17(20)21/h1-8H.
What are the key properties of 3-(4-nitrophenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium?
3-(4-nitrophenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium has a molecular weight of 284.23 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium is sourced from PubChem (CID 177499364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).