4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2,6-dibromophenol

C8H6Br2N6O — CID 135765559

IUPAC4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2,6-dibromophenol
SMILESNc1nnnn1/N=C/c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C8H6Br2N6O/c9-5-1-4(2-6(10)7(5)17)3-12-16-8(11)13-14-15-16/h1-3,17H,(H2,11,13,15)/b12-3+
InChIKeyRURYNVWYULHYCX-KGVSQERTSA-N
MW361.99 g/mol
LogP1.37
Rot. Bonds2

About 4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2,6-dibromophenol

4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2,6-dibromophenol (PubChem CID 135765559) has the molecular formula C8H6Br2N6O and a molecular weight of 361.99 g/mol. Its IUPAC name is 4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2,6-dibromophenol.

Molecular Properties

Compound Name4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2,6-dibromophenol
PubChem CID135765559
Molecular FormulaC8H6Br2N6O
Molecular Weight361.99 g/mol
Exact Mass359.90
IUPAC Name4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2,6-dibromophenol
SMILESNc1nnnn1/N=C/c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C8H6Br2N6O/c9-5-1-4(2-6(10)7(5)17)3-12-16-8(11)13-14-15-16/h1-3,17H,(H2,11,13,15)/b12-3+
InChIKeyRURYNVWYULHYCX-KGVSQERTSA-N
XLogP1.37
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.99
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2,6-dibromophenol?
The IUPAC name of 4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2,6-dibromophenol (CID 135765559) is 4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2,6-dibromophenol.
What is the SMILES notation for 4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2,6-dibromophenol?
The canonical SMILES for 4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2,6-dibromophenol is Nc1nnnn1/N=C/c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2,6-dibromophenol?
The InChIKey is RURYNVWYULHYCX-KGVSQERTSA-N. The full InChI is InChI=1S/C8H6Br2N6O/c9-5-1-4(2-6(10)7(5)17)3-12-16-8(11)13-14-15-16/h1-3,17H,(H2,11,13,15)/b12-3+.
What are the key properties of 4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2,6-dibromophenol?
4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2,6-dibromophenol has a molecular weight of 361.99 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2,6-dibromophenol is sourced from PubChem (CID 135765559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).