6-nitro-2H-benzotriazol-4-ol

C6H4N4O3 — CID 135764881

IUPAC6-nitro-2H-benzotriazol-4-ol
SMILESO=[N+]([O-])c1cc(O)c2n[nH]nc2c1
InChIInChI=1S/C6H4N4O3/c11-5-2-3(10(12)13)1-4-6(5)8-9-7-4/h1-2,11H,(H,7,8,9)
InChIKeyJMZUVWIARQPNSJ-UHFFFAOYSA-N
MW180.12 g/mol
LogP0.57
Rot. Bonds1

About 6-nitro-2H-benzotriazol-4-ol

6-nitro-2H-benzotriazol-4-ol (PubChem CID 135764881) has the molecular formula C6H4N4O3 and a molecular weight of 180.12 g/mol. Its IUPAC name is 6-nitro-2H-benzotriazol-4-ol.

Molecular Properties

Compound Name6-nitro-2H-benzotriazol-4-ol
PubChem CID135764881
Molecular FormulaC6H4N4O3
Molecular Weight180.12 g/mol
Exact Mass180.03
IUPAC Name6-nitro-2H-benzotriazol-4-ol
SMILESO=[N+]([O-])c1cc(O)c2n[nH]nc2c1
InChIInChI=1S/C6H4N4O3/c11-5-2-3(10(12)13)1-4-6(5)8-9-7-4/h1-2,11H,(H,7,8,9)
InChIKeyJMZUVWIARQPNSJ-UHFFFAOYSA-N
XLogP0.57
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.12
LogP ≤ 50.57
H-Bond Donors ≤ 52
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-Hydroxybenzotriazole
CID 135399369
2-(5-Amino-benzotriazol-2-yl)-4-nitro-phenol
CID 794439
4-Hydroxybenzofurazan
CID 135542663
4-Hydroxy-7-nitrobenzofurazan
CID 135485947
Hydroxybenzotriazole hydrate
CID 135761954
5-Nitro-7-phenyl-triazolo[4,5-g][2,1,3]benzoxadiazol-4-ol
CID 135409219
5,7-Dinitro-2,1,3-benzoxadiazol-4(1H)-one
CID 135462538
7-Hydroxy-4,6-dinitrobenzofuroxan
CID 135492326
4-Nitro-2,1,3-benzoxadiazol-5-ol
CID 135525212
7-Nitro-5-fluoro-2,1,3-benzoxadiazol-4-ol 3-oxide
CID 137211581
1-Fluorobenzotriazol-4-ol
CID 164523235
4-nitro-2H-benzotriazol-5-ol
CID 136072583

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2H-benzotriazol-4-ol?
The IUPAC name of 6-nitro-2H-benzotriazol-4-ol (CID 135764881) is 6-nitro-2H-benzotriazol-4-ol.
What is the SMILES notation for 6-nitro-2H-benzotriazol-4-ol?
The canonical SMILES for 6-nitro-2H-benzotriazol-4-ol is O=[N+]([O-])c1cc(O)c2n[nH]nc2c1.
What is the InChIKey of 6-nitro-2H-benzotriazol-4-ol?
The InChIKey is JMZUVWIARQPNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O3/c11-5-2-3(10(12)13)1-4-6(5)8-9-7-4/h1-2,11H,(H,7,8,9).
What are the key properties of 6-nitro-2H-benzotriazol-4-ol?
6-nitro-2H-benzotriazol-4-ol has a molecular weight of 180.12 g/mol, XLogP of 0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2H-benzotriazol-4-ol is sourced from PubChem (CID 135764881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).