ethyl 5-acetylbenzotriazole-2-carboxylate

C11H11N3O3 — CID 21059177

IUPACethyl 5-acetylbenzotriazole-2-carboxylate
SMILESCCOC(=O)n1nc2ccc(C(C)=O)cc2n1
InChIInChI=1S/C11H11N3O3/c1-3-17-11(16)14-12-9-5-4-8(7(2)15)6-10(9)13-14/h4-6H,3H2,1-2H3
InChIKeyQZUWJYCKPDWZFP-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.64
Rot. Bonds2

About ethyl 5-acetylbenzotriazole-2-carboxylate

ethyl 5-acetylbenzotriazole-2-carboxylate (PubChem CID 21059177) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is ethyl 5-acetylbenzotriazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetylbenzotriazole-2-carboxylate
PubChem CID21059177
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Nameethyl 5-acetylbenzotriazole-2-carboxylate
SMILESCCOC(=O)n1nc2ccc(C(C)=O)cc2n1
InChIInChI=1S/C11H11N3O3/c1-3-17-11(16)14-12-9-5-4-8(7(2)15)6-10(9)13-14/h4-6H,3H2,1-2H3
InChIKeyQZUWJYCKPDWZFP-UHFFFAOYSA-N
XLogP1.64
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetylbenzotriazole-2-carboxylate?
The IUPAC name of ethyl 5-acetylbenzotriazole-2-carboxylate (CID 21059177) is ethyl 5-acetylbenzotriazole-2-carboxylate.
What is the SMILES notation for ethyl 5-acetylbenzotriazole-2-carboxylate?
The canonical SMILES for ethyl 5-acetylbenzotriazole-2-carboxylate is CCOC(=O)n1nc2ccc(C(C)=O)cc2n1.
What is the InChIKey of ethyl 5-acetylbenzotriazole-2-carboxylate?
The InChIKey is QZUWJYCKPDWZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-3-17-11(16)14-12-9-5-4-8(7(2)15)6-10(9)13-14/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 5-acetylbenzotriazole-2-carboxylate?
ethyl 5-acetylbenzotriazole-2-carboxylate has a molecular weight of 233.23 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetylbenzotriazole-2-carboxylate is sourced from PubChem (CID 21059177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).