1-[benzotriazol-1-yloxy(prop-2-enyl)phosphoryl]oxybenzotriazole

C15H13N6O3P — CID 67879854

IUPAC1-[benzotriazol-1-yloxy(prop-2-enyl)phosphoryl]oxybenzotriazole
SMILESC=CCP(=O)(On1nnc2ccccc21)On1nnc2ccccc21
InChIInChI=1S/C15H13N6O3P/c1-2-11-25(22,23-20-14-9-5-3-7-12(14)16-18-20)24-21-15-10-6-4-8-13(15)17-19-21/h2-10H,1,11H2
InChIKeyKWBNCZKPYMJUPG-UHFFFAOYSA-N
MW356.28 g/mol
LogP2.11
Rot. Bonds6

About 1-[benzotriazol-1-yloxy(prop-2-enyl)phosphoryl]oxybenzotriazole

1-[benzotriazol-1-yloxy(prop-2-enyl)phosphoryl]oxybenzotriazole (PubChem CID 67879854) has the molecular formula C15H13N6O3P and a molecular weight of 356.28 g/mol. Its IUPAC name is 1-[benzotriazol-1-yloxy(prop-2-enyl)phosphoryl]oxybenzotriazole.

Molecular Properties

Compound Name1-[benzotriazol-1-yloxy(prop-2-enyl)phosphoryl]oxybenzotriazole
PubChem CID67879854
Molecular FormulaC15H13N6O3P
Molecular Weight356.28 g/mol
Exact Mass356.08
IUPAC Name1-[benzotriazol-1-yloxy(prop-2-enyl)phosphoryl]oxybenzotriazole
SMILESC=CCP(=O)(On1nnc2ccccc21)On1nnc2ccccc21
InChIInChI=1S/C15H13N6O3P/c1-2-11-25(22,23-20-14-9-5-3-7-12(14)16-18-20)24-21-15-10-6-4-8-13(15)17-19-21/h2-10H,1,11H2
InChIKeyKWBNCZKPYMJUPG-UHFFFAOYSA-N
XLogP2.11
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[benzotriazol-1-yloxy(prop-2-enyl)phosphoryl]oxybenzotriazole?
The IUPAC name of 1-[benzotriazol-1-yloxy(prop-2-enyl)phosphoryl]oxybenzotriazole (CID 67879854) is 1-[benzotriazol-1-yloxy(prop-2-enyl)phosphoryl]oxybenzotriazole.
What is the SMILES notation for 1-[benzotriazol-1-yloxy(prop-2-enyl)phosphoryl]oxybenzotriazole?
The canonical SMILES for 1-[benzotriazol-1-yloxy(prop-2-enyl)phosphoryl]oxybenzotriazole is C=CCP(=O)(On1nnc2ccccc21)On1nnc2ccccc21.
What is the InChIKey of 1-[benzotriazol-1-yloxy(prop-2-enyl)phosphoryl]oxybenzotriazole?
The InChIKey is KWBNCZKPYMJUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N6O3P/c1-2-11-25(22,23-20-14-9-5-3-7-12(14)16-18-20)24-21-15-10-6-4-8-13(15)17-19-21/h2-10H,1,11H2.
What are the key properties of 1-[benzotriazol-1-yloxy(prop-2-enyl)phosphoryl]oxybenzotriazole?
1-[benzotriazol-1-yloxy(prop-2-enyl)phosphoryl]oxybenzotriazole has a molecular weight of 356.28 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzotriazol-1-yloxy(prop-2-enyl)phosphoryl]oxybenzotriazole is sourced from PubChem (CID 67879854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).