6-nitro-3-phenyl-1,2,4-benzotriazine

C13H8N4O2 — CID 71332130

IUPAC6-nitro-3-phenyl-1,2,4-benzotriazine
SMILESO=[N+]([O-])c1ccc2nnc(-c3ccccc3)nc2c1
InChIInChI=1S/C13H8N4O2/c18-17(19)10-6-7-11-12(8-10)14-13(16-15-11)9-4-2-1-3-5-9/h1-8H
InChIKeyDOJYEKNYYLHYLX-UHFFFAOYSA-N
MW252.23 g/mol
LogP2.60
Rot. Bonds2

About 6-nitro-3-phenyl-1,2,4-benzotriazine

6-nitro-3-phenyl-1,2,4-benzotriazine (PubChem CID 71332130) has the molecular formula C13H8N4O2 and a molecular weight of 252.23 g/mol. Its IUPAC name is 6-nitro-3-phenyl-1,2,4-benzotriazine.

Molecular Properties

Compound Name6-nitro-3-phenyl-1,2,4-benzotriazine
PubChem CID71332130
Molecular FormulaC13H8N4O2
Molecular Weight252.23 g/mol
Exact Mass252.06
IUPAC Name6-nitro-3-phenyl-1,2,4-benzotriazine
SMILESO=[N+]([O-])c1ccc2nnc(-c3ccccc3)nc2c1
InChIInChI=1S/C13H8N4O2/c18-17(19)10-6-7-11-12(8-10)14-13(16-15-11)9-4-2-1-3-5-9/h1-8H
InChIKeyDOJYEKNYYLHYLX-UHFFFAOYSA-N
XLogP2.60
TPSA81.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 52.60
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'}

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Related Compounds

4-bromo-6-nitro-3-phenylcinnoline
CID 15194096
2-(4-methylphenyl)-6-nitro-4-phenylquinazoline
CID 102342967
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
4-(2,4-dinitrophenyl)-2-phenylquinazoline
CID 3744800
6-chloro-2-(4-nitrophenyl)-4-phenylquinazoline
CID 15566178
6-nitro-2-[3-(6-nitro-4-phenylquinolin-2-yl)phenyl]-4-phenylquinoline
CID 10650785
3-(3-nitrophenyl)-6-[3-(3-nitrophenyl)-2-phenylquinoxalin-6-yl]-2-phenylquinoxaline
CID 59800540
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
5-methoxy-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine
CID 6404991
2-methyl-6-nitro-4-phenylquinazoline
CID 4662097
2-chloro-6-nitro-4-phenylquinoline
CID 21488599
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779

Frequently Asked Questions

What is the IUPAC name of 6-nitro-3-phenyl-1,2,4-benzotriazine?
The IUPAC name of 6-nitro-3-phenyl-1,2,4-benzotriazine (CID 71332130) is 6-nitro-3-phenyl-1,2,4-benzotriazine.
What is the SMILES notation for 6-nitro-3-phenyl-1,2,4-benzotriazine?
The canonical SMILES for 6-nitro-3-phenyl-1,2,4-benzotriazine is O=[N+]([O-])c1ccc2nnc(-c3ccccc3)nc2c1.
What is the InChIKey of 6-nitro-3-phenyl-1,2,4-benzotriazine?
The InChIKey is DOJYEKNYYLHYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O2/c18-17(19)10-6-7-11-12(8-10)14-13(16-15-11)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 6-nitro-3-phenyl-1,2,4-benzotriazine?
6-nitro-3-phenyl-1,2,4-benzotriazine has a molecular weight of 252.23 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3-phenyl-1,2,4-benzotriazine is sourced from PubChem (CID 71332130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).