2-tert-butyl-6-nitro-1-oxidobenzotriazol-1-ium

C10H12N4O3 — CID 56772267

IUPAC2-tert-butyl-6-nitro-1-oxidobenzotriazol-1-ium
SMILESCC(C)(C)n1nc2ccc([N+](=O)[O-])cc2[n+]1[O-]
InChIInChI=1S/C10H12N4O3/c1-10(2,3)14-11-8-5-4-7(13(16)17)6-9(8)12(14)15/h4-6H,1-3H3
InChIKeyXBBUHLXHLLGDKM-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.33
Rot. Bonds1

About 2-tert-butyl-6-nitro-1-oxidobenzotriazol-1-ium

2-tert-butyl-6-nitro-1-oxidobenzotriazol-1-ium (PubChem CID 56772267) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-tert-butyl-6-nitro-1-oxidobenzotriazol-1-ium.

Molecular Properties

Compound Name2-tert-butyl-6-nitro-1-oxidobenzotriazol-1-ium
PubChem CID56772267
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Name2-tert-butyl-6-nitro-1-oxidobenzotriazol-1-ium
SMILESCC(C)(C)n1nc2ccc([N+](=O)[O-])cc2[n+]1[O-]
InChIInChI=1S/C10H12N4O3/c1-10(2,3)14-11-8-5-4-7(13(16)17)6-9(8)12(14)15/h4-6H,1-3H3
InChIKeyXBBUHLXHLLGDKM-UHFFFAOYSA-N
XLogP1.33
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.33
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-nitro-3-oxido-2,1,3-benzothiadiazol-3-ium
CID 102493706
aminoazanium;5-(6-nitro-1-oxidobenzotriazol-1-ium-2-yl)-1H-pyrazol-3-olate
CID 135996809
11-nitro-6,7-diaza-2-azonia-3-azanidatricyclo[6.4.0.02,6]dodeca-1,4,7,9,11-pentaene
CID 10608205
6-nitro-2,4-dioxido-1,2,3,4-benzotetrazine-2,4-diium
CID 10878384
2-chloro-5-nitrobenzotriazole
CID 142674252
1-tert-butyl-5-nitroindazole
CID 15147634
1-(5-nitroindazol-2-yl)ethanamine
CID 162721802
5-methyl-1-(4-nitrophenyl)pyrazol-3-amine
CID 50999869
ethane;6-nitroquinoxaline
CID 143926485
N-(4-tert-butylphenyl)-6-nitro-1H-benzimidazol-2-amine
CID 70691011
2,3-bis(3,5-dimethylpyrazol-1-yl)-6-nitroquinoxaline
CID 1249564
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-nitro-1-oxidobenzotriazol-1-ium?
The IUPAC name of 2-tert-butyl-6-nitro-1-oxidobenzotriazol-1-ium (CID 56772267) is 2-tert-butyl-6-nitro-1-oxidobenzotriazol-1-ium.
What is the SMILES notation for 2-tert-butyl-6-nitro-1-oxidobenzotriazol-1-ium?
The canonical SMILES for 2-tert-butyl-6-nitro-1-oxidobenzotriazol-1-ium is CC(C)(C)n1nc2ccc([N+](=O)[O-])cc2[n+]1[O-].
What is the InChIKey of 2-tert-butyl-6-nitro-1-oxidobenzotriazol-1-ium?
The InChIKey is XBBUHLXHLLGDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-10(2,3)14-11-8-5-4-7(13(16)17)6-9(8)12(14)15/h4-6H,1-3H3.
What are the key properties of 2-tert-butyl-6-nitro-1-oxidobenzotriazol-1-ium?
2-tert-butyl-6-nitro-1-oxidobenzotriazol-1-ium has a molecular weight of 236.23 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-nitro-1-oxidobenzotriazol-1-ium is sourced from PubChem (CID 56772267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).