4-bromo-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol

C9H6BrN5O3 — CID 135460606

IUPAC4-bromo-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
SMILESO=[N+]([O-])c1cc(Br)cc(/C=N/n2cnnc2)c1O
InChIInChI=1S/C9H6BrN5O3/c10-7-1-6(3-13-14-4-11-12-5-14)9(16)8(2-7)15(17)18/h1-5,16H/b13-3+
InChIKeyIYCOKGGYJHMKKR-QLKAYGNNSA-N
MW312.08 g/mol
LogP1.54
Rot. Bonds3

About 4-bromo-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol

4-bromo-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol (PubChem CID 135460606) has the molecular formula C9H6BrN5O3 and a molecular weight of 312.08 g/mol. Its IUPAC name is 4-bromo-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
PubChem CID135460606
Molecular FormulaC9H6BrN5O3
Molecular Weight312.08 g/mol
Exact Mass310.97
IUPAC Name4-bromo-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
SMILESO=[N+]([O-])c1cc(Br)cc(/C=N/n2cnnc2)c1O
InChIInChI=1S/C9H6BrN5O3/c10-7-1-6(3-13-14-4-11-12-5-14)9(16)8(2-7)15(17)18/h1-5,16H/b13-3+
InChIKeyIYCOKGGYJHMKKR-QLKAYGNNSA-N
XLogP1.54
TPSA106.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.08
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The IUPAC name of 4-bromo-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol (CID 135460606) is 4-bromo-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The canonical SMILES for 4-bromo-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol is O=[N+]([O-])c1cc(Br)cc(/C=N/n2cnnc2)c1O.
What is the InChIKey of 4-bromo-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The InChIKey is IYCOKGGYJHMKKR-QLKAYGNNSA-N. The full InChI is InChI=1S/C9H6BrN5O3/c10-7-1-6(3-13-14-4-11-12-5-14)9(16)8(2-7)15(17)18/h1-5,16H/b13-3+.
What are the key properties of 4-bromo-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
4-bromo-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol has a molecular weight of 312.08 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol is sourced from PubChem (CID 135460606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).