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

C8H7BrN6O2 — CID 65341879

IUPAC5-bromo-2-nitro-N-(2H-tetrazol-5-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(Br)cc1NCc1nn[nH]n1
InChIInChI=1S/C8H7BrN6O2/c9-5-1-2-7(15(16)17)6(3-5)10-4-8-11-13-14-12-8/h1-3,10H,4H2,(H,11,12,13,14)
InChIKeyVFRZONRHOSVMQK-UHFFFAOYSA-N
MW299.09 g/mol
LogP1.48
Rot. Bonds4

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

5-bromo-2-nitro-N-(2H-tetrazol-5-ylmethyl)aniline (PubChem CID 65341879) has the molecular formula C8H7BrN6O2 and a molecular weight of 299.09 g/mol. Its IUPAC name is 5-bromo-2-nitro-N-(2H-tetrazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name5-bromo-2-nitro-N-(2H-tetrazol-5-ylmethyl)aniline
PubChem CID65341879
Molecular FormulaC8H7BrN6O2
Molecular Weight299.09 g/mol
Exact Mass297.98
IUPAC Name5-bromo-2-nitro-N-(2H-tetrazol-5-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(Br)cc1NCc1nn[nH]n1
InChIInChI=1S/C8H7BrN6O2/c9-5-1-2-7(15(16)17)6(3-5)10-4-8-11-13-14-12-8/h1-3,10H,4H2,(H,11,12,13,14)
InChIKeyVFRZONRHOSVMQK-UHFFFAOYSA-N
XLogP1.48
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.09
LogP ≤ 51.48
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'}

Analyze 5-bromo-2-nitro-N-(2H-tetrazol-5-ylmethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitro-N-(2H-tetrazol-5-ylmethyl)aniline?
The IUPAC name of 5-bromo-2-nitro-N-(2H-tetrazol-5-ylmethyl)aniline (CID 65341879) is 5-bromo-2-nitro-N-(2H-tetrazol-5-ylmethyl)aniline.
What is the SMILES notation for 5-bromo-2-nitro-N-(2H-tetrazol-5-ylmethyl)aniline?
The canonical SMILES for 5-bromo-2-nitro-N-(2H-tetrazol-5-ylmethyl)aniline is O=[N+]([O-])c1ccc(Br)cc1NCc1nn[nH]n1.
What is the InChIKey of 5-bromo-2-nitro-N-(2H-tetrazol-5-ylmethyl)aniline?
The InChIKey is VFRZONRHOSVMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN6O2/c9-5-1-2-7(15(16)17)6(3-5)10-4-8-11-13-14-12-8/h1-3,10H,4H2,(H,11,12,13,14).
What are the key properties of 5-bromo-2-nitro-N-(2H-tetrazol-5-ylmethyl)aniline?
5-bromo-2-nitro-N-(2H-tetrazol-5-ylmethyl)aniline has a molecular weight of 299.09 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-nitro-N-(2H-tetrazol-5-ylmethyl)aniline is sourced from PubChem (CID 65341879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).