1-(5-bromo-3-nitro-2-pyridinyl)benzotriazole

C11H6BrN5O2 — CID 61374153

IUPAC1-(5-bromo-3-nitro-2-pyridinyl)benzotriazole
SMILESO=[N+]([O-])c1cc(Br)cnc1-n1nnc2ccccc21
InChIInChI=1S/C11H6BrN5O2/c12-7-5-10(17(18)19)11(13-6-7)16-9-4-2-1-3-8(9)14-15-16/h1-6H
InChIKeyNOJDFJHQIMGWFZ-UHFFFAOYSA-N
MW320.11 g/mol
LogP2.49
Rot. Bonds2

About 1-(5-bromo-3-nitro-2-pyridinyl)benzotriazole

1-(5-bromo-3-nitro-2-pyridinyl)benzotriazole (PubChem CID 61374153) has the molecular formula C11H6BrN5O2 and a molecular weight of 320.11 g/mol. Its IUPAC name is 1-(5-bromo-3-nitro-2-pyridinyl)benzotriazole.

Molecular Properties

Compound Name1-(5-bromo-3-nitro-2-pyridinyl)benzotriazole
PubChem CID61374153
Molecular FormulaC11H6BrN5O2
Molecular Weight320.11 g/mol
Exact Mass318.97
IUPAC Name1-(5-bromo-3-nitro-2-pyridinyl)benzotriazole
SMILESO=[N+]([O-])c1cc(Br)cnc1-n1nnc2ccccc21
InChIInChI=1S/C11H6BrN5O2/c12-7-5-10(17(18)19)11(13-6-7)16-9-4-2-1-3-8(9)14-15-16/h1-6H
InChIKeyNOJDFJHQIMGWFZ-UHFFFAOYSA-N
XLogP2.49
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.11
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-(5-bromo-3-nitro-2-pyridinyl)benzotriazole?
The IUPAC name of 1-(5-bromo-3-nitro-2-pyridinyl)benzotriazole (CID 61374153) is 1-(5-bromo-3-nitro-2-pyridinyl)benzotriazole.
What is the SMILES notation for 1-(5-bromo-3-nitro-2-pyridinyl)benzotriazole?
The canonical SMILES for 1-(5-bromo-3-nitro-2-pyridinyl)benzotriazole is O=[N+]([O-])c1cc(Br)cnc1-n1nnc2ccccc21.
What is the InChIKey of 1-(5-bromo-3-nitro-2-pyridinyl)benzotriazole?
The InChIKey is NOJDFJHQIMGWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrN5O2/c12-7-5-10(17(18)19)11(13-6-7)16-9-4-2-1-3-8(9)14-15-16/h1-6H.
What are the key properties of 1-(5-bromo-3-nitro-2-pyridinyl)benzotriazole?
1-(5-bromo-3-nitro-2-pyridinyl)benzotriazole has a molecular weight of 320.11 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-nitro-2-pyridinyl)benzotriazole is sourced from PubChem (CID 61374153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).