5-bromo-4-fluoro-2-nitro-N-(2H-tetrazol-5-ylmethyl)aniline

C8H6BrFN6O2 — CID 116737084

IUPAC5-bromo-4-fluoro-2-nitro-N-(2H-tetrazol-5-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1NCc1nn[nH]n1
InChIInChI=1S/C8H6BrFN6O2/c9-4-1-6(7(16(17)18)2-5(4)10)11-3-8-12-14-15-13-8/h1-2,11H,3H2,(H,12,13,14,15)
InChIKeyQNHJGUJJMIRHOT-UHFFFAOYSA-N
MW317.08 g/mol
LogP1.62
Rot. Bonds4

About 5-bromo-4-fluoro-2-nitro-N-(2H-tetrazol-5-ylmethyl)aniline

5-bromo-4-fluoro-2-nitro-N-(2H-tetrazol-5-ylmethyl)aniline (PubChem CID 116737084) has the molecular formula C8H6BrFN6O2 and a molecular weight of 317.08 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-nitro-N-(2H-tetrazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-nitro-N-(2H-tetrazol-5-ylmethyl)aniline
PubChem CID116737084
Molecular FormulaC8H6BrFN6O2
Molecular Weight317.08 g/mol
Exact Mass315.97
IUPAC Name5-bromo-4-fluoro-2-nitro-N-(2H-tetrazol-5-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1NCc1nn[nH]n1
InChIInChI=1S/C8H6BrFN6O2/c9-4-1-6(7(16(17)18)2-5(4)10)11-3-8-12-14-15-13-8/h1-2,11H,3H2,(H,12,13,14,15)
InChIKeyQNHJGUJJMIRHOT-UHFFFAOYSA-N
XLogP1.62
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.08
LogP ≤ 51.62
H-Bond Donors ≤ 52
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 5-bromo-4-fluoro-2-nitro-N-(2H-tetrazol-5-ylmethyl)aniline?
The IUPAC name of 5-bromo-4-fluoro-2-nitro-N-(2H-tetrazol-5-ylmethyl)aniline (CID 116737084) is 5-bromo-4-fluoro-2-nitro-N-(2H-tetrazol-5-ylmethyl)aniline.
What is the SMILES notation for 5-bromo-4-fluoro-2-nitro-N-(2H-tetrazol-5-ylmethyl)aniline?
The canonical SMILES for 5-bromo-4-fluoro-2-nitro-N-(2H-tetrazol-5-ylmethyl)aniline is O=[N+]([O-])c1cc(F)c(Br)cc1NCc1nn[nH]n1.
What is the InChIKey of 5-bromo-4-fluoro-2-nitro-N-(2H-tetrazol-5-ylmethyl)aniline?
The InChIKey is QNHJGUJJMIRHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFN6O2/c9-4-1-6(7(16(17)18)2-5(4)10)11-3-8-12-14-15-13-8/h1-2,11H,3H2,(H,12,13,14,15).
What are the key properties of 5-bromo-4-fluoro-2-nitro-N-(2H-tetrazol-5-ylmethyl)aniline?
5-bromo-4-fluoro-2-nitro-N-(2H-tetrazol-5-ylmethyl)aniline has a molecular weight of 317.08 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-2-nitro-N-(2H-tetrazol-5-ylmethyl)aniline is sourced from PubChem (CID 116737084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).