4-(1,2,4,5-tetrazin-3-yl)benzoic acid

C9H6N4O2 — CID 90113087

IUPAC4-(1,2,4,5-tetrazin-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nncnn2)cc1
InChIInChI=1S/C9H6N4O2/c14-9(15)7-3-1-6(2-4-7)8-12-10-5-11-13-8/h1-5H,(H,14,15)
InChIKeyHLNAIFWMJUYFJW-UHFFFAOYSA-N
MW202.17 g/mol
LogP0.63
Rot. Bonds2

About 4-(1,2,4,5-tetrazin-3-yl)benzoic acid

4-(1,2,4,5-tetrazin-3-yl)benzoic acid (PubChem CID 90113087) has the molecular formula C9H6N4O2 and a molecular weight of 202.17 g/mol. Its IUPAC name is 4-(1,2,4,5-tetrazin-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(1,2,4,5-tetrazin-3-yl)benzoic acid
PubChem CID90113087
Molecular FormulaC9H6N4O2
Molecular Weight202.17 g/mol
Exact Mass202.05
IUPAC Name4-(1,2,4,5-tetrazin-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nncnn2)cc1
InChIInChI=1S/C9H6N4O2/c14-9(15)7-3-1-6(2-4-7)8-12-10-5-11-13-8/h1-5H,(H,14,15)
InChIKeyHLNAIFWMJUYFJW-UHFFFAOYSA-N
XLogP0.63
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4,5-tetrazin-3-yl)benzoic acid?
The IUPAC name of 4-(1,2,4,5-tetrazin-3-yl)benzoic acid (CID 90113087) is 4-(1,2,4,5-tetrazin-3-yl)benzoic acid.
What is the SMILES notation for 4-(1,2,4,5-tetrazin-3-yl)benzoic acid?
The canonical SMILES for 4-(1,2,4,5-tetrazin-3-yl)benzoic acid is O=C(O)c1ccc(-c2nncnn2)cc1.
What is the InChIKey of 4-(1,2,4,5-tetrazin-3-yl)benzoic acid?
The InChIKey is HLNAIFWMJUYFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O2/c14-9(15)7-3-1-6(2-4-7)8-12-10-5-11-13-8/h1-5H,(H,14,15).
What are the key properties of 4-(1,2,4,5-tetrazin-3-yl)benzoic acid?
4-(1,2,4,5-tetrazin-3-yl)benzoic acid has a molecular weight of 202.17 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4,5-tetrazin-3-yl)benzoic acid is sourced from PubChem (CID 90113087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).