benzotriazol-1-yl 2-aminobenzoate

C13H10N4O2 — CID 15959235

IUPACbenzotriazol-1-yl 2-aminobenzoate
SMILESNc1ccccc1C(=O)On1nnc2ccccc21
InChIInChI=1S/C13H10N4O2/c14-10-6-2-1-5-9(10)13(18)19-17-12-8-4-3-7-11(12)15-16-17/h1-8H,14H2
InChIKeyJPKNQONFNZKKLX-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.28
Rot. Bonds2

About benzotriazol-1-yl 2-aminobenzoate

benzotriazol-1-yl 2-aminobenzoate (PubChem CID 15959235) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is benzotriazol-1-yl 2-aminobenzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 2-aminobenzoate
PubChem CID15959235
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Namebenzotriazol-1-yl 2-aminobenzoate
SMILESNc1ccccc1C(=O)On1nnc2ccccc21
InChIInChI=1S/C13H10N4O2/c14-10-6-2-1-5-9(10)13(18)19-17-12-8-4-3-7-11(12)15-16-17/h1-8H,14H2
InChIKeyJPKNQONFNZKKLX-UHFFFAOYSA-N
XLogP1.28
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 2-aminobenzoate?
The IUPAC name of benzotriazol-1-yl 2-aminobenzoate (CID 15959235) is benzotriazol-1-yl 2-aminobenzoate.
What is the SMILES notation for benzotriazol-1-yl 2-aminobenzoate?
The canonical SMILES for benzotriazol-1-yl 2-aminobenzoate is Nc1ccccc1C(=O)On1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl 2-aminobenzoate?
The InChIKey is JPKNQONFNZKKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c14-10-6-2-1-5-9(10)13(18)19-17-12-8-4-3-7-11(12)15-16-17/h1-8H,14H2.
What are the key properties of benzotriazol-1-yl 2-aminobenzoate?
benzotriazol-1-yl 2-aminobenzoate has a molecular weight of 254.25 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 2-aminobenzoate is sourced from PubChem (CID 15959235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).