ethyl 2,1,3-benzoxadiazole-5-carboxylate

C9H8N2O3 — CID 2736368

IUPACethyl 2,1,3-benzoxadiazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nonc2c1
InChIInChI=1S/C9H8N2O3/c1-2-13-9(12)6-3-4-7-8(5-6)11-14-10-7/h3-5H,2H2,1H3
InChIKeyZTZZIZQMAQKOPC-UHFFFAOYSA-N
MW192.17 g/mol
LogP1.40
Rot. Bonds2

About ethyl 2,1,3-benzoxadiazole-5-carboxylate

ethyl 2,1,3-benzoxadiazole-5-carboxylate (PubChem CID 2736368) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is ethyl 2,1,3-benzoxadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,1,3-benzoxadiazole-5-carboxylate
PubChem CID2736368
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Nameethyl 2,1,3-benzoxadiazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nonc2c1
InChIInChI=1S/C9H8N2O3/c1-2-13-9(12)6-3-4-7-8(5-6)11-14-10-7/h3-5H,2H2,1H3
InChIKeyZTZZIZQMAQKOPC-UHFFFAOYSA-N
XLogP1.40
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,1,3-benzoxadiazole-5-carboxylate?
The IUPAC name of ethyl 2,1,3-benzoxadiazole-5-carboxylate (CID 2736368) is ethyl 2,1,3-benzoxadiazole-5-carboxylate.
What is the SMILES notation for ethyl 2,1,3-benzoxadiazole-5-carboxylate?
The canonical SMILES for ethyl 2,1,3-benzoxadiazole-5-carboxylate is CCOC(=O)c1ccc2nonc2c1.
What is the InChIKey of ethyl 2,1,3-benzoxadiazole-5-carboxylate?
The InChIKey is ZTZZIZQMAQKOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c1-2-13-9(12)6-3-4-7-8(5-6)11-14-10-7/h3-5H,2H2,1H3.
What are the key properties of ethyl 2,1,3-benzoxadiazole-5-carboxylate?
ethyl 2,1,3-benzoxadiazole-5-carboxylate has a molecular weight of 192.17 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,1,3-benzoxadiazole-5-carboxylate is sourced from PubChem (CID 2736368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).