propan-2-yl (2Z)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate

C14H14N2O4 — CID 134990580

IUPACpropan-2-yl (2Z)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate
SMILESCC(=O)/C(=C/c1cccc2nonc12)C(=O)OC(C)C
InChIInChI=1S/C14H14N2O4/c1-8(2)19-14(18)11(9(3)17)7-10-5-4-6-12-13(10)16-20-15-12/h4-8H,1-3H3/b11-7-
InChIKeyRISPAWISMPAFPJ-XFFZJAGNSA-N
MW274.28 g/mol
LogP2.15
Rot. Bonds4

About propan-2-yl (2Z)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate

propan-2-yl (2Z)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate (PubChem CID 134990580) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is propan-2-yl (2Z)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl (2Z)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate
PubChem CID134990580
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Namepropan-2-yl (2Z)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate
SMILESCC(=O)/C(=C/c1cccc2nonc12)C(=O)OC(C)C
InChIInChI=1S/C14H14N2O4/c1-8(2)19-14(18)11(9(3)17)7-10-5-4-6-12-13(10)16-20-15-12/h4-8H,1-3H3/b11-7-
InChIKeyRISPAWISMPAFPJ-XFFZJAGNSA-N
XLogP2.15
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.15
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 propan-2-yl (2Z)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate?
The IUPAC name of propan-2-yl (2Z)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate (CID 134990580) is propan-2-yl (2Z)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate.
What is the SMILES notation for propan-2-yl (2Z)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate?
The canonical SMILES for propan-2-yl (2Z)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate is CC(=O)/C(=C/c1cccc2nonc12)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2Z)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate?
The InChIKey is RISPAWISMPAFPJ-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-8(2)19-14(18)11(9(3)17)7-10-5-4-6-12-13(10)16-20-15-12/h4-8H,1-3H3/b11-7-.
What are the key properties of propan-2-yl (2Z)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate?
propan-2-yl (2Z)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate has a molecular weight of 274.28 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2Z)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate is sourced from PubChem (CID 134990580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).