5-(benzotriazol-2-yl)-4-hydroxybenzene-1,3-dicarboxylic acid

C14H9N3O5 — CID 19982510

IUPAC5-(benzotriazol-2-yl)-4-hydroxybenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C14H9N3O5/c18-12-8(14(21)22)5-7(13(19)20)6-11(12)17-15-9-3-1-2-4-10(9)16-17/h1-6,18H,(H,19,20)(H,21,22)
InChIKeyWTZQRCXDZHLZJB-UHFFFAOYSA-N
MW299.24 g/mol
LogP1.52
Rot. Bonds3

About 5-(benzotriazol-2-yl)-4-hydroxybenzene-1,3-dicarboxylic acid

5-(benzotriazol-2-yl)-4-hydroxybenzene-1,3-dicarboxylic acid (PubChem CID 19982510) has the molecular formula C14H9N3O5 and a molecular weight of 299.24 g/mol. Its IUPAC name is 5-(benzotriazol-2-yl)-4-hydroxybenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(benzotriazol-2-yl)-4-hydroxybenzene-1,3-dicarboxylic acid
PubChem CID19982510
Molecular FormulaC14H9N3O5
Molecular Weight299.24 g/mol
Exact Mass299.05
IUPAC Name5-(benzotriazol-2-yl)-4-hydroxybenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C14H9N3O5/c18-12-8(14(21)22)5-7(13(19)20)6-11(12)17-15-9-3-1-2-4-10(9)16-17/h1-6,18H,(H,19,20)(H,21,22)
InChIKeyWTZQRCXDZHLZJB-UHFFFAOYSA-N
XLogP1.52
TPSA125.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(benzotriazol-2-yl)-4-hydroxybenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(benzotriazol-2-yl)-4-hydroxybenzene-1,3-dicarboxylic acid (CID 19982510) is 5-(benzotriazol-2-yl)-4-hydroxybenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(benzotriazol-2-yl)-4-hydroxybenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(benzotriazol-2-yl)-4-hydroxybenzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)c(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 5-(benzotriazol-2-yl)-4-hydroxybenzene-1,3-dicarboxylic acid?
The InChIKey is WTZQRCXDZHLZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O5/c18-12-8(14(21)22)5-7(13(19)20)6-11(12)17-15-9-3-1-2-4-10(9)16-17/h1-6,18H,(H,19,20)(H,21,22).
What are the key properties of 5-(benzotriazol-2-yl)-4-hydroxybenzene-1,3-dicarboxylic acid?
5-(benzotriazol-2-yl)-4-hydroxybenzene-1,3-dicarboxylic acid has a molecular weight of 299.24 g/mol, XLogP of 1.52, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzotriazol-2-yl)-4-hydroxybenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 19982510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).