methyl (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate

C12H10N2O4 — CID 11608462

IUPACmethyl (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate
SMILESCOC(=O)/C(=C/c1cccc2nonc12)C(C)=O
InChIInChI=1S/C12H10N2O4/c1-7(15)9(12(16)17-2)6-8-4-3-5-10-11(8)14-18-13-10/h3-6H,1-2H3/b9-6+
InChIKeyHAKSGEWRUKTGEQ-RMKNXTFCSA-N
MW246.22 g/mol
LogP1.37
Rot. Bonds3

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

methyl (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate (PubChem CID 11608462) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is methyl (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate
PubChem CID11608462
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Namemethyl (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate
SMILESCOC(=O)/C(=C/c1cccc2nonc12)C(C)=O
InChIInChI=1S/C12H10N2O4/c1-7(15)9(12(16)17-2)6-8-4-3-5-10-11(8)14-18-13-10/h3-6H,1-2H3/b9-6+
InChIKeyHAKSGEWRUKTGEQ-RMKNXTFCSA-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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Related Compounds

methyl (E)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-enoate
CID 53323001
methyl (E)-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-enoate
CID 44423925
Ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-5-fluoro-4,4-bis(fluoromethyl)-3-oxopentanoate
CID 70471013
Ethyl 3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoate
CID 123556959
ethyl (E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoate
CID 129257384
propan-2-yl (2Z)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate
CID 134990580
ethyl (E)-3-(2,1,3-benzothiadiazol-4-yl)prop-2-enoate
CID 178412072
methyl (2E,4E)-5-(2,1,3-benzothiadiazol-4-yl)penta-2,4-dienoate
CID 178412073
methyl (2Z)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate
CID 18605187
(2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoic acid
CID 19769667
3-(2,1,3-Benzoxadiazol-5-ylmethylidene)pentane-2,4-dione
CID 20722951
2-Acetyl-3-benzofurazan-4-yl-acrylic acid methyl ester
CID 53433213

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate?
The IUPAC name of methyl (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate (CID 11608462) is methyl (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate.
What is the SMILES notation for methyl (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate?
The canonical SMILES for methyl (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate is COC(=O)/C(=C/c1cccc2nonc12)C(C)=O.
What is the InChIKey of methyl (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate?
The InChIKey is HAKSGEWRUKTGEQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-7(15)9(12(16)17-2)6-8-4-3-5-10-11(8)14-18-13-10/h3-6H,1-2H3/b9-6+.
What are the key properties of methyl (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate?
methyl (2E)-2-(2,1,3-benzoxadiazol-4-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 (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate is sourced from PubChem (CID 11608462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).