2-fluoro-4-[2-hydroxy-2-(1,2,4,5-tetrazin-3-yl)ethyl]benzoic acid

C11H9FN4O3 — CID 174164895

IUPAC2-fluoro-4-[2-hydroxy-2-(1,2,4,5-tetrazin-3-yl)ethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(O)c2nncnn2)cc1F
InChIInChI=1S/C11H9FN4O3/c12-8-3-6(1-2-7(8)11(18)19)4-9(17)10-15-13-5-14-16-10/h1-3,5,9,17H,4H2,(H,18,19)
InChIKeyKNOKOCQESQLCBA-UHFFFAOYSA-N
MW264.22 g/mol
LogP0.38
Rot. Bonds4

About 2-fluoro-4-[2-hydroxy-2-(1,2,4,5-tetrazin-3-yl)ethyl]benzoic acid

2-fluoro-4-[2-hydroxy-2-(1,2,4,5-tetrazin-3-yl)ethyl]benzoic acid (PubChem CID 174164895) has the molecular formula C11H9FN4O3 and a molecular weight of 264.22 g/mol. Its IUPAC name is 2-fluoro-4-[2-hydroxy-2-(1,2,4,5-tetrazin-3-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[2-hydroxy-2-(1,2,4,5-tetrazin-3-yl)ethyl]benzoic acid
PubChem CID174164895
Molecular FormulaC11H9FN4O3
Molecular Weight264.22 g/mol
Exact Mass264.07
IUPAC Name2-fluoro-4-[2-hydroxy-2-(1,2,4,5-tetrazin-3-yl)ethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(O)c2nncnn2)cc1F
InChIInChI=1S/C11H9FN4O3/c12-8-3-6(1-2-7(8)11(18)19)4-9(17)10-15-13-5-14-16-10/h1-3,5,9,17H,4H2,(H,18,19)
InChIKeyKNOKOCQESQLCBA-UHFFFAOYSA-N
XLogP0.38
TPSA109.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-hydroxy-2-(1,2,4,5-tetrazin-3-yl)ethyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[2-hydroxy-2-(1,2,4,5-tetrazin-3-yl)ethyl]benzoic acid (CID 174164895) is 2-fluoro-4-[2-hydroxy-2-(1,2,4,5-tetrazin-3-yl)ethyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[2-hydroxy-2-(1,2,4,5-tetrazin-3-yl)ethyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[2-hydroxy-2-(1,2,4,5-tetrazin-3-yl)ethyl]benzoic acid is O=C(O)c1ccc(CC(O)c2nncnn2)cc1F.
What is the InChIKey of 2-fluoro-4-[2-hydroxy-2-(1,2,4,5-tetrazin-3-yl)ethyl]benzoic acid?
The InChIKey is KNOKOCQESQLCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4O3/c12-8-3-6(1-2-7(8)11(18)19)4-9(17)10-15-13-5-14-16-10/h1-3,5,9,17H,4H2,(H,18,19).
What are the key properties of 2-fluoro-4-[2-hydroxy-2-(1,2,4,5-tetrazin-3-yl)ethyl]benzoic acid?
2-fluoro-4-[2-hydroxy-2-(1,2,4,5-tetrazin-3-yl)ethyl]benzoic acid has a molecular weight of 264.22 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-hydroxy-2-(1,2,4,5-tetrazin-3-yl)ethyl]benzoic acid is sourced from PubChem (CID 174164895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).