3-[6-(3-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid

C16H10N4O4 — CID 102448281

IUPAC3-[6-(3-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nnc(-c3cccc(C(=O)O)c3)nn2)c1
InChIInChI=1S/C16H10N4O4/c21-15(22)11-5-1-3-9(7-11)13-17-19-14(20-18-13)10-4-2-6-12(8-10)16(23)24/h1-8H,(H,21,22)(H,23,24)
InChIKeyXRXDOGONBWOPDF-UHFFFAOYSA-N
MW322.28 g/mol
LogP2.00
Rot. Bonds4

About 3-[6-(3-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid

3-[6-(3-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid (PubChem CID 102448281) has the molecular formula C16H10N4O4 and a molecular weight of 322.28 g/mol. Its IUPAC name is 3-[6-(3-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-(3-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid
PubChem CID102448281
Molecular FormulaC16H10N4O4
Molecular Weight322.28 g/mol
Exact Mass322.07
IUPAC Name3-[6-(3-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nnc(-c3cccc(C(=O)O)c3)nn2)c1
InChIInChI=1S/C16H10N4O4/c21-15(22)11-5-1-3-9(7-11)13-17-19-14(20-18-13)10-4-2-6-12(8-10)16(23)24/h1-8H,(H,21,22)(H,23,24)
InChIKeyXRXDOGONBWOPDF-UHFFFAOYSA-N
XLogP2.00
TPSA126.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[6-(3-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid?
The IUPAC name of 3-[6-(3-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid (CID 102448281) is 3-[6-(3-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid.
What is the SMILES notation for 3-[6-(3-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid?
The canonical SMILES for 3-[6-(3-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid is O=C(O)c1cccc(-c2nnc(-c3cccc(C(=O)O)c3)nn2)c1.
What is the InChIKey of 3-[6-(3-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid?
The InChIKey is XRXDOGONBWOPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O4/c21-15(22)11-5-1-3-9(7-11)13-17-19-14(20-18-13)10-4-2-6-12(8-10)16(23)24/h1-8H,(H,21,22)(H,23,24).
What are the key properties of 3-[6-(3-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid?
3-[6-(3-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid has a molecular weight of 322.28 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid is sourced from PubChem (CID 102448281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).