(1,3-dioxoisoindol-2-yl) 3-(benzotriazol-1-yloxy)propanoate

C17H12N4O5 — CID 102387166

IUPAC(1,3-dioxoisoindol-2-yl) 3-(benzotriazol-1-yloxy)propanoate
SMILESO=C(CCOn1nnc2ccccc21)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12N4O5/c22-15(9-10-25-21-14-8-4-3-7-13(14)18-19-21)26-20-16(23)11-5-1-2-6-12(11)17(20)24/h1-8H,9-10H2
InChIKeyBZZKZCCCKCYVNS-UHFFFAOYSA-N
MW352.31 g/mol
LogP1.00
Rot. Bonds5

About (1,3-dioxoisoindol-2-yl) 3-(benzotriazol-1-yloxy)propanoate

(1,3-dioxoisoindol-2-yl) 3-(benzotriazol-1-yloxy)propanoate (PubChem CID 102387166) has the molecular formula C17H12N4O5 and a molecular weight of 352.31 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 3-(benzotriazol-1-yloxy)propanoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 3-(benzotriazol-1-yloxy)propanoate
PubChem CID102387166
Molecular FormulaC17H12N4O5
Molecular Weight352.31 g/mol
Exact Mass352.08
IUPAC Name(1,3-dioxoisoindol-2-yl) 3-(benzotriazol-1-yloxy)propanoate
SMILESO=C(CCOn1nnc2ccccc21)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12N4O5/c22-15(9-10-25-21-14-8-4-3-7-13(14)18-19-21)26-20-16(23)11-5-1-2-6-12(11)17(20)24/h1-8H,9-10H2
InChIKeyBZZKZCCCKCYVNS-UHFFFAOYSA-N
XLogP1.00
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(benzotriazol-1-yloxy)butanoate
CID 86214359
(1,3-dioxoisoindol-2-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 176989880
benzotriazol-1-yl N-(3-amino-3-oxopropyl)-N-(1,3-dioxoisoindol-2-yl)carbamate
CID 155638403
benzotriazol-1-yl sulfanyl carbonate
CID 135280821
benzotriazol-1-yl 2-(methylamino)acetate
CID 58945313
benzotriazol-1-yl 3-(5-oxo-2H-pyrrol-1-yl)propanoate
CID 163691874
benzotriazol-1-yl benzotriazol-1-yloxycarbonyl carbonate
CID 10290998
benzotriazol-1-yl 2-acetamidoacetate
CID 11322253
bis(1,3-dioxoisoindol-2-yl) oxalate
CID 13423760
bis(1,3-dioxoisoindol-2-yl) carbonate
CID 12876455
2-(1,3-dioxoisoindol-2-yl)oxy-2-oxoethanediazonium
CID 170920036
(1,3-dioxoisoindol-2-yl) 6-oxo-6-phenylhexanoate
CID 176730322

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 3-(benzotriazol-1-yloxy)propanoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 3-(benzotriazol-1-yloxy)propanoate (CID 102387166) is (1,3-dioxoisoindol-2-yl) 3-(benzotriazol-1-yloxy)propanoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 3-(benzotriazol-1-yloxy)propanoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 3-(benzotriazol-1-yloxy)propanoate is O=C(CCOn1nnc2ccccc21)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 3-(benzotriazol-1-yloxy)propanoate?
The InChIKey is BZZKZCCCKCYVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O5/c22-15(9-10-25-21-14-8-4-3-7-13(14)18-19-21)26-20-16(23)11-5-1-2-6-12(11)17(20)24/h1-8H,9-10H2.
What are the key properties of (1,3-dioxoisoindol-2-yl) 3-(benzotriazol-1-yloxy)propanoate?
(1,3-dioxoisoindol-2-yl) 3-(benzotriazol-1-yloxy)propanoate has a molecular weight of 352.31 g/mol, XLogP of 1.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 3-(benzotriazol-1-yloxy)propanoate is sourced from PubChem (CID 102387166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).