prop-2-ynyl 2-(benzotriazole-1-carbonyl)benzoate

C17H11N3O3 — CID 658532

IUPACprop-2-ynyl 2-(benzotriazole-1-carbonyl)benzoate
SMILESC#CCOC(=O)c1ccccc1C(=O)n1nnc2ccccc21
InChIInChI=1S/C17H11N3O3/c1-2-11-23-17(22)13-8-4-3-7-12(13)16(21)20-15-10-6-5-9-14(15)18-19-20/h1,3-10H,11H2
InChIKeyCSUAPNQISCNOJK-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.91
Rot. Bonds3

About prop-2-ynyl 2-(benzotriazole-1-carbonyl)benzoate

prop-2-ynyl 2-(benzotriazole-1-carbonyl)benzoate (PubChem CID 658532) has the molecular formula C17H11N3O3 and a molecular weight of 305.29 g/mol. Its IUPAC name is prop-2-ynyl 2-(benzotriazole-1-carbonyl)benzoate.

Molecular Properties

Compound Nameprop-2-ynyl 2-(benzotriazole-1-carbonyl)benzoate
PubChem CID658532
Molecular FormulaC17H11N3O3
Molecular Weight305.29 g/mol
Exact Mass305.08
IUPAC Nameprop-2-ynyl 2-(benzotriazole-1-carbonyl)benzoate
SMILESC#CCOC(=O)c1ccccc1C(=O)n1nnc2ccccc21
InChIInChI=1S/C17H11N3O3/c1-2-11-23-17(22)13-8-4-3-7-12(13)16(21)20-15-10-6-5-9-14(15)18-19-20/h1,3-10H,11H2
InChIKeyCSUAPNQISCNOJK-UHFFFAOYSA-N
XLogP1.91
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-(benzotriazole-1-carbonyl)benzoate?
The IUPAC name of prop-2-ynyl 2-(benzotriazole-1-carbonyl)benzoate (CID 658532) is prop-2-ynyl 2-(benzotriazole-1-carbonyl)benzoate.
What is the SMILES notation for prop-2-ynyl 2-(benzotriazole-1-carbonyl)benzoate?
The canonical SMILES for prop-2-ynyl 2-(benzotriazole-1-carbonyl)benzoate is C#CCOC(=O)c1ccccc1C(=O)n1nnc2ccccc21.
What is the InChIKey of prop-2-ynyl 2-(benzotriazole-1-carbonyl)benzoate?
The InChIKey is CSUAPNQISCNOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O3/c1-2-11-23-17(22)13-8-4-3-7-12(13)16(21)20-15-10-6-5-9-14(15)18-19-20/h1,3-10H,11H2.
What are the key properties of prop-2-ynyl 2-(benzotriazole-1-carbonyl)benzoate?
prop-2-ynyl 2-(benzotriazole-1-carbonyl)benzoate has a molecular weight of 305.29 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-(benzotriazole-1-carbonyl)benzoate is sourced from PubChem (CID 658532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).