5-(2-bromo-5-fluorophenyl)-1-methyl-2,3-dihydrotetrazol-1-ium-1-carboxylate

C9H8BrFN4O2 — CID 174523616

IUPAC5-(2-bromo-5-fluorophenyl)-1-methyl-2,3-dihydrotetrazol-1-ium-1-carboxylate
SMILESC[N+]1(C(=O)[O-])NNN=C1c1cc(F)ccc1Br
InChIInChI=1S/C9H8BrFN4O2/c1-15(9(16)17)8(12-13-14-15)6-4-5(11)2-3-7(6)10/h2-4,13-14H,1H3
InChIKeyFKZGHGRYLSSOJK-UHFFFAOYSA-N
MW303.09 g/mol
LogP0.06
Rot. Bonds1

About 5-(2-bromo-5-fluorophenyl)-1-methyl-2,3-dihydrotetrazol-1-ium-1-carboxylate

5-(2-bromo-5-fluorophenyl)-1-methyl-2,3-dihydrotetrazol-1-ium-1-carboxylate (PubChem CID 174523616) has the molecular formula C9H8BrFN4O2 and a molecular weight of 303.09 g/mol. Its IUPAC name is 5-(2-bromo-5-fluorophenyl)-1-methyl-2,3-dihydrotetrazol-1-ium-1-carboxylate.

Molecular Properties

Compound Name5-(2-bromo-5-fluorophenyl)-1-methyl-2,3-dihydrotetrazol-1-ium-1-carboxylate
PubChem CID174523616
Molecular FormulaC9H8BrFN4O2
Molecular Weight303.09 g/mol
Exact Mass301.98
IUPAC Name5-(2-bromo-5-fluorophenyl)-1-methyl-2,3-dihydrotetrazol-1-ium-1-carboxylate
SMILESC[N+]1(C(=O)[O-])NNN=C1c1cc(F)ccc1Br
InChIInChI=1S/C9H8BrFN4O2/c1-15(9(16)17)8(12-13-14-15)6-4-5(11)2-3-7(6)10/h2-4,13-14H,1H3
InChIKeyFKZGHGRYLSSOJK-UHFFFAOYSA-N
XLogP0.06
TPSA76.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.09
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-5-fluorophenyl)-1-methyl-2,3-dihydrotetrazol-1-ium-1-carboxylate?
The IUPAC name of 5-(2-bromo-5-fluorophenyl)-1-methyl-2,3-dihydrotetrazol-1-ium-1-carboxylate (CID 174523616) is 5-(2-bromo-5-fluorophenyl)-1-methyl-2,3-dihydrotetrazol-1-ium-1-carboxylate.
What is the SMILES notation for 5-(2-bromo-5-fluorophenyl)-1-methyl-2,3-dihydrotetrazol-1-ium-1-carboxylate?
The canonical SMILES for 5-(2-bromo-5-fluorophenyl)-1-methyl-2,3-dihydrotetrazol-1-ium-1-carboxylate is C[N+]1(C(=O)[O-])NNN=C1c1cc(F)ccc1Br.
What is the InChIKey of 5-(2-bromo-5-fluorophenyl)-1-methyl-2,3-dihydrotetrazol-1-ium-1-carboxylate?
The InChIKey is FKZGHGRYLSSOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFN4O2/c1-15(9(16)17)8(12-13-14-15)6-4-5(11)2-3-7(6)10/h2-4,13-14H,1H3.
What are the key properties of 5-(2-bromo-5-fluorophenyl)-1-methyl-2,3-dihydrotetrazol-1-ium-1-carboxylate?
5-(2-bromo-5-fluorophenyl)-1-methyl-2,3-dihydrotetrazol-1-ium-1-carboxylate has a molecular weight of 303.09 g/mol, XLogP of 0.06, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-5-fluorophenyl)-1-methyl-2,3-dihydrotetrazol-1-ium-1-carboxylate is sourced from PubChem (CID 174523616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).