4-bromo-2-methoxy-6-(5H-tetrazol-5-yliminomethyl)phenol

C9H8BrN5O2 — CID 147115486

IUPAC4-bromo-2-methoxy-6-(5H-tetrazol-5-yliminomethyl)phenol
SMILESCOc1cc(Br)cc(C=NC2N=NN=N2)c1O
InChIInChI=1S/C9H8BrN5O2/c1-17-7-3-6(10)2-5(8(7)16)4-11-9-12-14-15-13-9/h2-4,9,16H,1H3
InChIKeyBNIJFUXIMVOUCW-UHFFFAOYSA-N
MW298.10 g/mol
LogP2.70
Rot. Bonds3

About 4-bromo-2-methoxy-6-(5H-tetrazol-5-yliminomethyl)phenol

4-bromo-2-methoxy-6-(5H-tetrazol-5-yliminomethyl)phenol (PubChem CID 147115486) has the molecular formula C9H8BrN5O2 and a molecular weight of 298.10 g/mol. Its IUPAC name is 4-bromo-2-methoxy-6-(5H-tetrazol-5-yliminomethyl)phenol.

Molecular Properties

Compound Name4-bromo-2-methoxy-6-(5H-tetrazol-5-yliminomethyl)phenol
PubChem CID147115486
Molecular FormulaC9H8BrN5O2
Molecular Weight298.10 g/mol
Exact Mass296.99
IUPAC Name4-bromo-2-methoxy-6-(5H-tetrazol-5-yliminomethyl)phenol
SMILESCOc1cc(Br)cc(C=NC2N=NN=N2)c1O
InChIInChI=1S/C9H8BrN5O2/c1-17-7-3-6(10)2-5(8(7)16)4-11-9-12-14-15-13-9/h2-4,9,16H,1H3
InChIKeyBNIJFUXIMVOUCW-UHFFFAOYSA-N
XLogP2.70
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.10
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-6-(5H-tetrazol-5-yliminomethyl)phenol?
The IUPAC name of 4-bromo-2-methoxy-6-(5H-tetrazol-5-yliminomethyl)phenol (CID 147115486) is 4-bromo-2-methoxy-6-(5H-tetrazol-5-yliminomethyl)phenol.
What is the SMILES notation for 4-bromo-2-methoxy-6-(5H-tetrazol-5-yliminomethyl)phenol?
The canonical SMILES for 4-bromo-2-methoxy-6-(5H-tetrazol-5-yliminomethyl)phenol is COc1cc(Br)cc(C=NC2N=NN=N2)c1O.
What is the InChIKey of 4-bromo-2-methoxy-6-(5H-tetrazol-5-yliminomethyl)phenol?
The InChIKey is BNIJFUXIMVOUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN5O2/c1-17-7-3-6(10)2-5(8(7)16)4-11-9-12-14-15-13-9/h2-4,9,16H,1H3.
What are the key properties of 4-bromo-2-methoxy-6-(5H-tetrazol-5-yliminomethyl)phenol?
4-bromo-2-methoxy-6-(5H-tetrazol-5-yliminomethyl)phenol has a molecular weight of 298.10 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-6-(5H-tetrazol-5-yliminomethyl)phenol is sourced from PubChem (CID 147115486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).