benzotriazol-1-yl 4-[2-(dimethylamino)-2-oxoethoxy]benzoate

C17H16N4O4 — CID 22645378

IUPACbenzotriazol-1-yl 4-[2-(dimethylamino)-2-oxoethoxy]benzoate
SMILESCN(C)C(=O)COc1ccc(C(=O)On2nnc3ccccc32)cc1
InChIInChI=1S/C17H16N4O4/c1-20(2)16(22)11-24-13-9-7-12(8-10-13)17(23)25-21-15-6-4-3-5-14(15)18-19-21/h3-10H,11H2,1-2H3
InChIKeyHBKMHLIXKIMKDA-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.17
Rot. Bonds5

About benzotriazol-1-yl 4-[2-(dimethylamino)-2-oxoethoxy]benzoate

benzotriazol-1-yl 4-[2-(dimethylamino)-2-oxoethoxy]benzoate (PubChem CID 22645378) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[2-(dimethylamino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[2-(dimethylamino)-2-oxoethoxy]benzoate
PubChem CID22645378
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Namebenzotriazol-1-yl 4-[2-(dimethylamino)-2-oxoethoxy]benzoate
SMILESCN(C)C(=O)COc1ccc(C(=O)On2nnc3ccccc32)cc1
InChIInChI=1S/C17H16N4O4/c1-20(2)16(22)11-24-13-9-7-12(8-10-13)17(23)25-21-15-6-4-3-5-14(15)18-19-21/h3-10H,11H2,1-2H3
InChIKeyHBKMHLIXKIMKDA-UHFFFAOYSA-N
XLogP1.17
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 4-[2-(dimethylamino)-2-oxoethoxy]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[2-(dimethylamino)-2-oxoethoxy]benzoate (CID 22645378) is benzotriazol-1-yl 4-[2-(dimethylamino)-2-oxoethoxy]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[2-(dimethylamino)-2-oxoethoxy]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[2-(dimethylamino)-2-oxoethoxy]benzoate is CN(C)C(=O)COc1ccc(C(=O)On2nnc3ccccc32)cc1.
What is the InChIKey of benzotriazol-1-yl 4-[2-(dimethylamino)-2-oxoethoxy]benzoate?
The InChIKey is HBKMHLIXKIMKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-20(2)16(22)11-24-13-9-7-12(8-10-13)17(23)25-21-15-6-4-3-5-14(15)18-19-21/h3-10H,11H2,1-2H3.
What are the key properties of benzotriazol-1-yl 4-[2-(dimethylamino)-2-oxoethoxy]benzoate?
benzotriazol-1-yl 4-[2-(dimethylamino)-2-oxoethoxy]benzoate has a molecular weight of 340.34 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-[2-(dimethylamino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 22645378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).