ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate

C13H12N2O4 — CID 154127771

IUPACethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate
SMILESCCOC(=O)C(=Cc1cccc2nonc12)C(C)=O
InChIInChI=1S/C13H12N2O4/c1-3-18-13(17)10(8(2)16)7-9-5-4-6-11-12(9)15-19-14-11/h4-7H,3H2,1-2H3
InChIKeyOVCVQQFJSBQQTC-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.76
Rot. Bonds4

About ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate

ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate (PubChem CID 154127771) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate
PubChem CID154127771
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Nameethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate
SMILESCCOC(=O)C(=Cc1cccc2nonc12)C(C)=O
InChIInChI=1S/C13H12N2O4/c1-3-18-13(17)10(8(2)16)7-9-5-4-6-11-12(9)15-19-14-11/h4-7H,3H2,1-2H3
InChIKeyOVCVQQFJSBQQTC-UHFFFAOYSA-N
XLogP1.76
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.76
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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Related Compounds

2-chloroethyl (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate
CID 10565770
ethyl (2E)-3-oxo-2-[[2-(sulfinylmethyl)phenyl]methylidene]butanoate
CID 88795907
ethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate
CID 124860982
ethyl 3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]butanoate
CID 70607821
ethyl (2Z)-2-[(3-fluorophenyl)methylidene]-3-oxobutanoate
CID 5388615
diethyl 2-(naphthalen-1-ylmethylidene)propanedioate;naphthalene-1-carbaldehyde
CID 161000803
ethyl 2-[[2-(2-methoxypentadecyl)phenyl]methylidene]-3-oxobutanoate
CID 66701907
ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate
CID 5388614
diethyl 2-[(2-chloroquinolin-3-yl)methylidene]propanedioate
CID 10426976
ethyl (2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxobutanoate
CID 2311444
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605
ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate?
The IUPAC name of ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate (CID 154127771) is ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate is CCOC(=O)C(=Cc1cccc2nonc12)C(C)=O.
What is the InChIKey of ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate?
The InChIKey is OVCVQQFJSBQQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-3-18-13(17)10(8(2)16)7-9-5-4-6-11-12(9)15-19-14-11/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate?
ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate has a molecular weight of 260.25 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate is sourced from PubChem (CID 154127771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).