methyl 2-(2,1,3-benzoxadiazol-5-ylmethylidene)-3-oxobutanoate

C12H10N2O4 — CID 85186504

IUPACmethyl 2-(2,1,3-benzoxadiazol-5-ylmethylidene)-3-oxobutanoate
SMILESCOC(=O)C(=Cc1ccc2nonc2c1)C(C)=O
InChIInChI=1S/C12H10N2O4/c1-7(15)9(12(16)17-2)5-8-3-4-10-11(6-8)14-18-13-10/h3-6H,1-2H3
InChIKeyNYTZETCPEOVBFL-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.37
Rot. Bonds3

About methyl 2-(2,1,3-benzoxadiazol-5-ylmethylidene)-3-oxobutanoate

methyl 2-(2,1,3-benzoxadiazol-5-ylmethylidene)-3-oxobutanoate (PubChem CID 85186504) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is methyl 2-(2,1,3-benzoxadiazol-5-ylmethylidene)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(2,1,3-benzoxadiazol-5-ylmethylidene)-3-oxobutanoate
PubChem CID85186504
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Namemethyl 2-(2,1,3-benzoxadiazol-5-ylmethylidene)-3-oxobutanoate
SMILESCOC(=O)C(=Cc1ccc2nonc2c1)C(C)=O
InChIInChI=1S/C12H10N2O4/c1-7(15)9(12(16)17-2)5-8-3-4-10-11(6-8)14-18-13-10/h3-6H,1-2H3
InChIKeyNYTZETCPEOVBFL-UHFFFAOYSA-N
XLogP1.37
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,1,3-benzoxadiazol-5-ylmethylidene)-3-oxobutanoate?
The IUPAC name of methyl 2-(2,1,3-benzoxadiazol-5-ylmethylidene)-3-oxobutanoate (CID 85186504) is methyl 2-(2,1,3-benzoxadiazol-5-ylmethylidene)-3-oxobutanoate.
What is the SMILES notation for methyl 2-(2,1,3-benzoxadiazol-5-ylmethylidene)-3-oxobutanoate?
The canonical SMILES for methyl 2-(2,1,3-benzoxadiazol-5-ylmethylidene)-3-oxobutanoate is COC(=O)C(=Cc1ccc2nonc2c1)C(C)=O.
What is the InChIKey of methyl 2-(2,1,3-benzoxadiazol-5-ylmethylidene)-3-oxobutanoate?
The InChIKey is NYTZETCPEOVBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-7(15)9(12(16)17-2)5-8-3-4-10-11(6-8)14-18-13-10/h3-6H,1-2H3.
What are the key properties of methyl 2-(2,1,3-benzoxadiazol-5-ylmethylidene)-3-oxobutanoate?
methyl 2-(2,1,3-benzoxadiazol-5-ylmethylidene)-3-oxobutanoate has a molecular weight of 246.22 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,1,3-benzoxadiazol-5-ylmethylidene)-3-oxobutanoate is sourced from PubChem (CID 85186504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).