2H-benzotriazole-4,5,6,7-tetracarboxylic acid

C10H5N3O8 — CID 139967596

IUPAC2H-benzotriazole-4,5,6,7-tetracarboxylic acid
SMILESO=C(O)c1c(C(=O)O)c(C(=O)O)c2n[nH]nc2c1C(=O)O
InChIInChI=1S/C10H5N3O8/c14-7(15)1-2(8(16)17)4(10(20)21)6-5(11-13-12-6)3(1)9(18)19/h(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H,11,12,13)
InChIKeyQFAAQIFMBRJQMR-UHFFFAOYSA-N
MW295.16 g/mol
LogP-0.25
Rot. Bonds4

About 2H-benzotriazole-4,5,6,7-tetracarboxylic acid

2H-benzotriazole-4,5,6,7-tetracarboxylic acid (PubChem CID 139967596) has the molecular formula C10H5N3O8 and a molecular weight of 295.16 g/mol. Its IUPAC name is 2H-benzotriazole-4,5,6,7-tetracarboxylic acid.

Molecular Properties

Compound Name2H-benzotriazole-4,5,6,7-tetracarboxylic acid
PubChem CID139967596
Molecular FormulaC10H5N3O8
Molecular Weight295.16 g/mol
Exact Mass295.01
IUPAC Name2H-benzotriazole-4,5,6,7-tetracarboxylic acid
SMILESO=C(O)c1c(C(=O)O)c(C(=O)O)c2n[nH]nc2c1C(=O)O
InChIInChI=1S/C10H5N3O8/c14-7(15)1-2(8(16)17)4(10(20)21)6-5(11-13-12-6)3(1)9(18)19/h(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H,11,12,13)
InChIKeyQFAAQIFMBRJQMR-UHFFFAOYSA-N
XLogP-0.25
TPSA190.77 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 5-0.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazole-4,5,6,7-tetracarboxylic acid?
The IUPAC name of 2H-benzotriazole-4,5,6,7-tetracarboxylic acid (CID 139967596) is 2H-benzotriazole-4,5,6,7-tetracarboxylic acid.
What is the SMILES notation for 2H-benzotriazole-4,5,6,7-tetracarboxylic acid?
The canonical SMILES for 2H-benzotriazole-4,5,6,7-tetracarboxylic acid is O=C(O)c1c(C(=O)O)c(C(=O)O)c2n[nH]nc2c1C(=O)O.
What is the InChIKey of 2H-benzotriazole-4,5,6,7-tetracarboxylic acid?
The InChIKey is QFAAQIFMBRJQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N3O8/c14-7(15)1-2(8(16)17)4(10(20)21)6-5(11-13-12-6)3(1)9(18)19/h(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H,11,12,13).
What are the key properties of 2H-benzotriazole-4,5,6,7-tetracarboxylic acid?
2H-benzotriazole-4,5,6,7-tetracarboxylic acid has a molecular weight of 295.16 g/mol, XLogP of -0.25, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazole-4,5,6,7-tetracarboxylic acid is sourced from PubChem (CID 139967596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).