benzotriazol-1-yl 2-acetamidoacetate

C10H10N4O3 — CID 11322253

IUPACbenzotriazol-1-yl 2-acetamidoacetate
SMILESCC(=O)NCC(=O)On1nnc2ccccc21
InChIInChI=1S/C10H10N4O3/c1-7(15)11-6-10(16)17-14-9-5-3-2-4-8(9)12-13-14/h2-5H,6H2,1H3,(H,11,15)
InChIKeyHAZUHCRHPZFVSN-UHFFFAOYSA-N
MW234.22 g/mol
LogP-0.48
Rot. Bonds3

About benzotriazol-1-yl 2-acetamidoacetate

benzotriazol-1-yl 2-acetamidoacetate (PubChem CID 11322253) has the molecular formula C10H10N4O3 and a molecular weight of 234.22 g/mol. Its IUPAC name is benzotriazol-1-yl 2-acetamidoacetate.

Molecular Properties

Compound Namebenzotriazol-1-yl 2-acetamidoacetate
PubChem CID11322253
Molecular FormulaC10H10N4O3
Molecular Weight234.22 g/mol
Exact Mass234.08
IUPAC Namebenzotriazol-1-yl 2-acetamidoacetate
SMILESCC(=O)NCC(=O)On1nnc2ccccc21
InChIInChI=1S/C10H10N4O3/c1-7(15)11-6-10(16)17-14-9-5-3-2-4-8(9)12-13-14/h2-5H,6H2,1H3,(H,11,15)
InChIKeyHAZUHCRHPZFVSN-UHFFFAOYSA-N
XLogP-0.48
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzotriazol-1-yl 2-(methylamino)acetate
CID 58945313
benzotriazol-1-yl sulfanyl carbonate
CID 135280821
benzotriazol-1-yl benzotriazol-1-yloxycarbonyl carbonate
CID 10290998
4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 162505361
benzotriazol-1-yl 3-methylbutyl carbonate
CID 91380083
bis(benzotriazol-1-yl) (2S)-2-benzylbutanedioate
CID 10718031
benzotriazol-1-yl (2S)-3-phenyl-2-(tritylamino)propanoate
CID 11114077
benzotriazol-1-yl 2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethyl carbonate
CID 89412055
benzotriazol-1-yl (2S)-2-(dibenzylamino)propanoate
CID 11417792
ethyl N-(benzotriazol-1-yl)carbamate
CID 71192391
methane;1-methoxybenzotriazole
CID 161160564
(4-acetamidophenyl) 2-(benzotriazol-1-yl)acetate
CID 51189087

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 2-acetamidoacetate?
The IUPAC name of benzotriazol-1-yl 2-acetamidoacetate (CID 11322253) is benzotriazol-1-yl 2-acetamidoacetate.
What is the SMILES notation for benzotriazol-1-yl 2-acetamidoacetate?
The canonical SMILES for benzotriazol-1-yl 2-acetamidoacetate is CC(=O)NCC(=O)On1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl 2-acetamidoacetate?
The InChIKey is HAZUHCRHPZFVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3/c1-7(15)11-6-10(16)17-14-9-5-3-2-4-8(9)12-13-14/h2-5H,6H2,1H3,(H,11,15).
What are the key properties of benzotriazol-1-yl 2-acetamidoacetate?
benzotriazol-1-yl 2-acetamidoacetate has a molecular weight of 234.22 g/mol, XLogP of -0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 2-acetamidoacetate is sourced from PubChem (CID 11322253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).