ethyl 3-(2H-benzotriazol-5-yl)-3-oxopropanoate

C11H11N3O3 — CID 70925636

IUPACethyl 3-(2H-benzotriazol-5-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C11H11N3O3/c1-2-17-11(16)6-10(15)7-3-4-8-9(5-7)13-14-12-8/h3-5H,2,6H2,1H3,(H,12,13,14)
InChIKeyWGMIKIIAZQDCCD-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.09
Rot. Bonds4

About ethyl 3-(2H-benzotriazol-5-yl)-3-oxopropanoate

ethyl 3-(2H-benzotriazol-5-yl)-3-oxopropanoate (PubChem CID 70925636) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is ethyl 3-(2H-benzotriazol-5-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2H-benzotriazol-5-yl)-3-oxopropanoate
PubChem CID70925636
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Nameethyl 3-(2H-benzotriazol-5-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C11H11N3O3/c1-2-17-11(16)6-10(15)7-3-4-8-9(5-7)13-14-12-8/h3-5H,2,6H2,1H3,(H,12,13,14)
InChIKeyWGMIKIIAZQDCCD-UHFFFAOYSA-N
XLogP1.09
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2-(2H-benzotriazole-5-carbonyl)hydrazinyl]-3-oxopropanoate
CID 6737317
N-ethoxy-2H-benzotriazole-5-carboxamide
CID 47143794
ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 2758176
ethyl 3-(2-methyl-1,3-benzothiazol-6-yl)-3-oxopropanoate
CID 11425532
methyl 2H-benzotriazole-5-carboxylate
CID 6409672
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
ethyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate
CID 91173262
CID 6332799
CID 6332799
ethyl 4-(2H-benzotriazol-5-yl)but-3-enoate
CID 170796295
ethyl 3-(4-bromo-3-fluorophenyl)-3-oxopropanoate
CID 53404614
ethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate
CID 90110270
N'-(4-methoxybenzoyl)-2H-benzotriazole-5-carbohydrazide
CID 24535861

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2H-benzotriazol-5-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(2H-benzotriazol-5-yl)-3-oxopropanoate (CID 70925636) is ethyl 3-(2H-benzotriazol-5-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2H-benzotriazol-5-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2H-benzotriazol-5-yl)-3-oxopropanoate is CCOC(=O)CC(=O)c1ccc2n[nH]nc2c1.
What is the InChIKey of ethyl 3-(2H-benzotriazol-5-yl)-3-oxopropanoate?
The InChIKey is WGMIKIIAZQDCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-2-17-11(16)6-10(15)7-3-4-8-9(5-7)13-14-12-8/h3-5H,2,6H2,1H3,(H,12,13,14).
What are the key properties of ethyl 3-(2H-benzotriazol-5-yl)-3-oxopropanoate?
ethyl 3-(2H-benzotriazol-5-yl)-3-oxopropanoate has a molecular weight of 233.23 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2H-benzotriazol-5-yl)-3-oxopropanoate is sourced from PubChem (CID 70925636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).