methyl 2-fluoro-4-(1,2,4,5-tetrazin-3-yl)benzoate

C10H7FN4O2 — CID 146637326

IUPACmethyl 2-fluoro-4-(1,2,4,5-tetrazin-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nncnn2)cc1F
InChIInChI=1S/C10H7FN4O2/c1-17-10(16)7-3-2-6(4-8(7)11)9-14-12-5-13-15-9/h2-5H,1H3
InChIKeyAELIWXJUPMFWQP-UHFFFAOYSA-N
MW234.19 g/mol
LogP0.86
Rot. Bonds2

About methyl 2-fluoro-4-(1,2,4,5-tetrazin-3-yl)benzoate

methyl 2-fluoro-4-(1,2,4,5-tetrazin-3-yl)benzoate (PubChem CID 146637326) has the molecular formula C10H7FN4O2 and a molecular weight of 234.19 g/mol. Its IUPAC name is methyl 2-fluoro-4-(1,2,4,5-tetrazin-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-(1,2,4,5-tetrazin-3-yl)benzoate
PubChem CID146637326
Molecular FormulaC10H7FN4O2
Molecular Weight234.19 g/mol
Exact Mass234.06
IUPAC Namemethyl 2-fluoro-4-(1,2,4,5-tetrazin-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nncnn2)cc1F
InChIInChI=1S/C10H7FN4O2/c1-17-10(16)7-3-2-6(4-8(7)11)9-14-12-5-13-15-9/h2-5H,1H3
InChIKeyAELIWXJUPMFWQP-UHFFFAOYSA-N
XLogP0.86
TPSA77.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-(1,2,4,5-tetrazin-3-yl)benzoate?
The IUPAC name of methyl 2-fluoro-4-(1,2,4,5-tetrazin-3-yl)benzoate (CID 146637326) is methyl 2-fluoro-4-(1,2,4,5-tetrazin-3-yl)benzoate.
What is the SMILES notation for methyl 2-fluoro-4-(1,2,4,5-tetrazin-3-yl)benzoate?
The canonical SMILES for methyl 2-fluoro-4-(1,2,4,5-tetrazin-3-yl)benzoate is COC(=O)c1ccc(-c2nncnn2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-(1,2,4,5-tetrazin-3-yl)benzoate?
The InChIKey is AELIWXJUPMFWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN4O2/c1-17-10(16)7-3-2-6(4-8(7)11)9-14-12-5-13-15-9/h2-5H,1H3.
What are the key properties of methyl 2-fluoro-4-(1,2,4,5-tetrazin-3-yl)benzoate?
methyl 2-fluoro-4-(1,2,4,5-tetrazin-3-yl)benzoate has a molecular weight of 234.19 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-(1,2,4,5-tetrazin-3-yl)benzoate is sourced from PubChem (CID 146637326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).