4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid

C10H8N4O2 — CID 90110603

IUPAC4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid
SMILESCc1nnc(-c2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C10H8N4O2/c1-6-11-13-9(14-12-6)7-2-4-8(5-3-7)10(15)16/h2-5H,1H3,(H,15,16)
InChIKeyVIRCHPVFFZGAJH-UHFFFAOYSA-N
MW216.20 g/mol
LogP0.94
Rot. Bonds2

About 4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid

4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid (PubChem CID 90110603) has the molecular formula C10H8N4O2 and a molecular weight of 216.20 g/mol. Its IUPAC name is 4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid
PubChem CID90110603
Molecular FormulaC10H8N4O2
Molecular Weight216.20 g/mol
Exact Mass216.06
IUPAC Name4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid
SMILESCc1nnc(-c2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C10H8N4O2/c1-6-11-13-9(14-12-6)7-2-4-8(5-3-7)10(15)16/h2-5H,1H3,(H,15,16)
InChIKeyVIRCHPVFFZGAJH-UHFFFAOYSA-N
XLogP0.94
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid?
The IUPAC name of 4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid (CID 90110603) is 4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid.
What is the SMILES notation for 4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid?
The canonical SMILES for 4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid is Cc1nnc(-c2ccc(C(=O)O)cc2)nn1.
What is the InChIKey of 4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid?
The InChIKey is VIRCHPVFFZGAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O2/c1-6-11-13-9(14-12-6)7-2-4-8(5-3-7)10(15)16/h2-5H,1H3,(H,15,16).
What are the key properties of 4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid?
4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid has a molecular weight of 216.20 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid is sourced from PubChem (CID 90110603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).