4-(benzotriazol-1-yloxycarbonyl)benzoic acid

C14H9N3O4 — CID 21134663

IUPAC4-(benzotriazol-1-yloxycarbonyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)On2nnc3ccccc32)cc1
InChIInChI=1S/C14H9N3O4/c18-13(19)9-5-7-10(8-6-9)14(20)21-17-12-4-2-1-3-11(12)15-16-17/h1-8H,(H,18,19)
InChIKeyOVRMGLQQXAKFEH-UHFFFAOYSA-N
MW283.24 g/mol
LogP1.40
Rot. Bonds3

About 4-(benzotriazol-1-yloxycarbonyl)benzoic acid

4-(benzotriazol-1-yloxycarbonyl)benzoic acid (PubChem CID 21134663) has the molecular formula C14H9N3O4 and a molecular weight of 283.24 g/mol. Its IUPAC name is 4-(benzotriazol-1-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name4-(benzotriazol-1-yloxycarbonyl)benzoic acid
PubChem CID21134663
Molecular FormulaC14H9N3O4
Molecular Weight283.24 g/mol
Exact Mass283.06
IUPAC Name4-(benzotriazol-1-yloxycarbonyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)On2nnc3ccccc32)cc1
InChIInChI=1S/C14H9N3O4/c18-13(19)9-5-7-10(8-6-9)14(20)21-17-12-4-2-1-3-11(12)15-16-17/h1-8H,(H,18,19)
InChIKeyOVRMGLQQXAKFEH-UHFFFAOYSA-N
XLogP1.40
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yloxycarbonyl)benzoic acid?
The IUPAC name of 4-(benzotriazol-1-yloxycarbonyl)benzoic acid (CID 21134663) is 4-(benzotriazol-1-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 4-(benzotriazol-1-yloxycarbonyl)benzoic acid?
The canonical SMILES for 4-(benzotriazol-1-yloxycarbonyl)benzoic acid is O=C(O)c1ccc(C(=O)On2nnc3ccccc32)cc1.
What is the InChIKey of 4-(benzotriazol-1-yloxycarbonyl)benzoic acid?
The InChIKey is OVRMGLQQXAKFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O4/c18-13(19)9-5-7-10(8-6-9)14(20)21-17-12-4-2-1-3-11(12)15-16-17/h1-8H,(H,18,19).
What are the key properties of 4-(benzotriazol-1-yloxycarbonyl)benzoic acid?
4-(benzotriazol-1-yloxycarbonyl)benzoic acid has a molecular weight of 283.24 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 21134663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).