4-bromo-6-nitro-2H-benzotriazole

C6H3BrN4O2 — CID 57171761

IUPAC4-bromo-6-nitro-2H-benzotriazole
SMILESO=[N+]([O-])c1cc(Br)c2n[nH]nc2c1
InChIInChI=1S/C6H3BrN4O2/c7-4-1-3(11(12)13)2-5-6(4)9-10-8-5/h1-2H,(H,8,9,10)
InChIKeyRACBKXRKOFUXNE-UHFFFAOYSA-N
MW243.02 g/mol
LogP1.63
Rot. Bonds1

About 4-bromo-6-nitro-2H-benzotriazole

4-bromo-6-nitro-2H-benzotriazole (PubChem CID 57171761) has the molecular formula C6H3BrN4O2 and a molecular weight of 243.02 g/mol. Its IUPAC name is 4-bromo-6-nitro-2H-benzotriazole.

Molecular Properties

Compound Name4-bromo-6-nitro-2H-benzotriazole
PubChem CID57171761
Molecular FormulaC6H3BrN4O2
Molecular Weight243.02 g/mol
Exact Mass241.94
IUPAC Name4-bromo-6-nitro-2H-benzotriazole
SMILESO=[N+]([O-])c1cc(Br)c2n[nH]nc2c1
InChIInChI=1S/C6H3BrN4O2/c7-4-1-3(11(12)13)2-5-6(4)9-10-8-5/h1-2H,(H,8,9,10)
InChIKeyRACBKXRKOFUXNE-UHFFFAOYSA-N
XLogP1.63
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.02
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-nitro-2H-benzotriazole?
The IUPAC name of 4-bromo-6-nitro-2H-benzotriazole (CID 57171761) is 4-bromo-6-nitro-2H-benzotriazole.
What is the SMILES notation for 4-bromo-6-nitro-2H-benzotriazole?
The canonical SMILES for 4-bromo-6-nitro-2H-benzotriazole is O=[N+]([O-])c1cc(Br)c2n[nH]nc2c1.
What is the InChIKey of 4-bromo-6-nitro-2H-benzotriazole?
The InChIKey is RACBKXRKOFUXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrN4O2/c7-4-1-3(11(12)13)2-5-6(4)9-10-8-5/h1-2H,(H,8,9,10).
What are the key properties of 4-bromo-6-nitro-2H-benzotriazole?
4-bromo-6-nitro-2H-benzotriazole has a molecular weight of 243.02 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-nitro-2H-benzotriazole is sourced from PubChem (CID 57171761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).