phenyl 2,3-dihydro-1H-benzotriazole-5-carboxylate

C13H11N3O2 — CID 22947508

IUPACphenyl 2,3-dihydro-1H-benzotriazole-5-carboxylate
SMILESO=C(Oc1ccccc1)c1ccc2c(c1)NNN2
InChIInChI=1S/C13H11N3O2/c17-13(18-10-4-2-1-3-5-10)9-6-7-11-12(8-9)15-16-14-11/h1-8,14-16H
InChIKeyWEQJMCGFHYPLGB-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.16
Rot. Bonds2

About phenyl 2,3-dihydro-1H-benzotriazole-5-carboxylate

phenyl 2,3-dihydro-1H-benzotriazole-5-carboxylate (PubChem CID 22947508) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is phenyl 2,3-dihydro-1H-benzotriazole-5-carboxylate.

Molecular Properties

Compound Namephenyl 2,3-dihydro-1H-benzotriazole-5-carboxylate
PubChem CID22947508
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Namephenyl 2,3-dihydro-1H-benzotriazole-5-carboxylate
SMILESO=C(Oc1ccccc1)c1ccc2c(c1)NNN2
InChIInChI=1S/C13H11N3O2/c17-13(18-10-4-2-1-3-5-10)9-6-7-11-12(8-9)15-16-14-11/h1-8,14-16H
InChIKeyWEQJMCGFHYPLGB-UHFFFAOYSA-N
XLogP2.16
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 2,3-dihydro-1H-benzotriazole-5-carboxylate?
The IUPAC name of phenyl 2,3-dihydro-1H-benzotriazole-5-carboxylate (CID 22947508) is phenyl 2,3-dihydro-1H-benzotriazole-5-carboxylate.
What is the SMILES notation for phenyl 2,3-dihydro-1H-benzotriazole-5-carboxylate?
The canonical SMILES for phenyl 2,3-dihydro-1H-benzotriazole-5-carboxylate is O=C(Oc1ccccc1)c1ccc2c(c1)NNN2.
What is the InChIKey of phenyl 2,3-dihydro-1H-benzotriazole-5-carboxylate?
The InChIKey is WEQJMCGFHYPLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c17-13(18-10-4-2-1-3-5-10)9-6-7-11-12(8-9)15-16-14-11/h1-8,14-16H.
What are the key properties of phenyl 2,3-dihydro-1H-benzotriazole-5-carboxylate?
phenyl 2,3-dihydro-1H-benzotriazole-5-carboxylate has a molecular weight of 241.25 g/mol, XLogP of 2.16, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2,3-dihydro-1H-benzotriazole-5-carboxylate is sourced from PubChem (CID 22947508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).