6-fluoro-2-prop-2-enylpyridazin-2-ium-3-amine bromide

C7H9BrFN3 — CID 70354162

IUPAC6-fluoro-2-prop-2-enylpyridazin-2-ium-3-amine bromide
SMILESC=CC[n+]1nc(F)ccc1N.[Br-]
InChIInChI=1S/C7H8FN3.BrH/c1-2-5-11-7(9)4-3-6(8)10-11;/h2-4,9H,1,5H2;1H
InChIKeySLIFHOXWRHQEJW-UHFFFAOYSA-N
MW234.07 g/mol
LogP-2.72
Rot. Bonds2

About 6-fluoro-2-prop-2-enylpyridazin-2-ium-3-amine bromide

6-fluoro-2-prop-2-enylpyridazin-2-ium-3-amine bromide (PubChem CID 70354162) has the molecular formula C7H9BrFN3 and a molecular weight of 234.07 g/mol. Its IUPAC name is 6-fluoro-2-prop-2-enylpyridazin-2-ium-3-amine bromide.

Molecular Properties

Compound Name6-fluoro-2-prop-2-enylpyridazin-2-ium-3-amine bromide
PubChem CID70354162
Molecular FormulaC7H9BrFN3
Molecular Weight234.07 g/mol
Exact Mass233.00
IUPAC Name6-fluoro-2-prop-2-enylpyridazin-2-ium-3-amine bromide
SMILESC=CC[n+]1nc(F)ccc1N.[Br-]
InChIInChI=1S/C7H8FN3.BrH/c1-2-5-11-7(9)4-3-6(8)10-11;/h2-4,9H,1,5H2;1H
InChIKeySLIFHOXWRHQEJW-UHFFFAOYSA-N
XLogP-2.72
TPSA42.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.07
LogP ≤ 5-2.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-prop-2-enylpyridazin-2-ium-3-amine bromide?
The IUPAC name of 6-fluoro-2-prop-2-enylpyridazin-2-ium-3-amine bromide (CID 70354162) is 6-fluoro-2-prop-2-enylpyridazin-2-ium-3-amine bromide.
What is the SMILES notation for 6-fluoro-2-prop-2-enylpyridazin-2-ium-3-amine bromide?
The canonical SMILES for 6-fluoro-2-prop-2-enylpyridazin-2-ium-3-amine bromide is C=CC[n+]1nc(F)ccc1N.[Br-].
What is the InChIKey of 6-fluoro-2-prop-2-enylpyridazin-2-ium-3-amine bromide?
The InChIKey is SLIFHOXWRHQEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FN3.BrH/c1-2-5-11-7(9)4-3-6(8)10-11;/h2-4,9H,1,5H2;1H.
What are the key properties of 6-fluoro-2-prop-2-enylpyridazin-2-ium-3-amine bromide?
6-fluoro-2-prop-2-enylpyridazin-2-ium-3-amine bromide has a molecular weight of 234.07 g/mol, XLogP of -2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-prop-2-enylpyridazin-2-ium-3-amine bromide is sourced from PubChem (CID 70354162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).