6-(benzotriazol-1-yl)-5-nitropyridin-2-amine

C11H8N6O2 — CID 80853759

IUPAC6-(benzotriazol-1-yl)-5-nitropyridin-2-amine
SMILESNc1ccc([N+](=O)[O-])c(-n2nnc3ccccc32)n1
InChIInChI=1S/C11H8N6O2/c12-10-6-5-9(17(18)19)11(13-10)16-8-4-2-1-3-7(8)14-15-16/h1-6H,(H2,12,13)
InChIKeyXOFMITWJOXFOMM-UHFFFAOYSA-N
MW256.23 g/mol
LogP1.31
Rot. Bonds2

About 6-(benzotriazol-1-yl)-5-nitropyridin-2-amine

6-(benzotriazol-1-yl)-5-nitropyridin-2-amine (PubChem CID 80853759) has the molecular formula C11H8N6O2 and a molecular weight of 256.23 g/mol. Its IUPAC name is 6-(benzotriazol-1-yl)-5-nitropyridin-2-amine.

Molecular Properties

Compound Name6-(benzotriazol-1-yl)-5-nitropyridin-2-amine
PubChem CID80853759
Molecular FormulaC11H8N6O2
Molecular Weight256.23 g/mol
Exact Mass256.07
IUPAC Name6-(benzotriazol-1-yl)-5-nitropyridin-2-amine
SMILESNc1ccc([N+](=O)[O-])c(-n2nnc3ccccc32)n1
InChIInChI=1S/C11H8N6O2/c12-10-6-5-9(17(18)19)11(13-10)16-8-4-2-1-3-7(8)14-15-16/h1-6H,(H2,12,13)
InChIKeyXOFMITWJOXFOMM-UHFFFAOYSA-N
XLogP1.31
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-(5-bromo-3-nitro-2-pyridinyl)benzotriazole
CID 61374153
1-(2-methyl-5-nitro-1H-imidazol-4-yl)benzotriazole
CID 15503443
2-(benzotriazol-1-yl)-6-nitrophenol
CID 67584054
2-(benzotriazol-1-yl)-5-nitroaniline
CID 55080350
2-(benzotriazol-1-yl)-6-chloropyridin-3-amine
CID 113317011
3-(benzotriazol-1-yl)-1-methylpyrazol-4-amine
CID 103079000
5-nitro-6-(4-phenylpyrazol-1-yl)pyridin-2-amine
CID 80841770
6-(benzotriazol-1-yl)-N-tert-butyl-5-nitropyrimidin-4-amine
CID 23478853
2-(benzotriazol-1-yl)pyridin-3-amine
CID 42281444
5-nitro-6-piperazin-1-ylpyridin-2-amine
CID 80837104
ethyl 4-(benzotriazol-1-yl)-3-nitrobenzoate
CID 37158614
1-(6-ethoxy-5-nitropyrimidin-4-yl)benzotriazole
CID 22537286

Frequently Asked Questions

What is the IUPAC name of 6-(benzotriazol-1-yl)-5-nitropyridin-2-amine?
The IUPAC name of 6-(benzotriazol-1-yl)-5-nitropyridin-2-amine (CID 80853759) is 6-(benzotriazol-1-yl)-5-nitropyridin-2-amine.
What is the SMILES notation for 6-(benzotriazol-1-yl)-5-nitropyridin-2-amine?
The canonical SMILES for 6-(benzotriazol-1-yl)-5-nitropyridin-2-amine is Nc1ccc([N+](=O)[O-])c(-n2nnc3ccccc32)n1.
What is the InChIKey of 6-(benzotriazol-1-yl)-5-nitropyridin-2-amine?
The InChIKey is XOFMITWJOXFOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6O2/c12-10-6-5-9(17(18)19)11(13-10)16-8-4-2-1-3-7(8)14-15-16/h1-6H,(H2,12,13).
What are the key properties of 6-(benzotriazol-1-yl)-5-nitropyridin-2-amine?
6-(benzotriazol-1-yl)-5-nitropyridin-2-amine has a molecular weight of 256.23 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzotriazol-1-yl)-5-nitropyridin-2-amine is sourced from PubChem (CID 80853759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).