(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-1,2-oxazol-5-one

C12H9NO4 — CID 5386665

IUPAC(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-1,2-oxazol-5-one
SMILESCC1=NOC(=O)/C1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C12H9NO4/c1-7-9(12(14)17-13-7)4-8-2-3-10-11(5-8)16-6-15-10/h2-5H,6H2,1H3/b9-4+
InChIKeyYQZOINRTUOVWGH-RUDMXATFSA-N
MW231.21 g/mol
LogP1.73
Rot. Bonds1

About (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-1,2-oxazol-5-one

(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-1,2-oxazol-5-one (PubChem CID 5386665) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-1,2-oxazol-5-one
PubChem CID5386665
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-1,2-oxazol-5-one
SMILESCC1=NOC(=O)/C1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C12H9NO4/c1-7-9(12(14)17-13-7)4-8-2-3-10-11(5-8)16-6-15-10/h2-5H,6H2,1H3/b9-4+
InChIKeyYQZOINRTUOVWGH-RUDMXATFSA-N
XLogP1.73
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-1,2-oxazol-5-one (CID 5386665) is (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-1,2-oxazol-5-one is CC1=NOC(=O)/C1=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-1,2-oxazol-5-one?
The InChIKey is YQZOINRTUOVWGH-RUDMXATFSA-N. The full InChI is InChI=1S/C12H9NO4/c1-7-9(12(14)17-13-7)4-8-2-3-10-11(5-8)16-6-15-10/h2-5H,6H2,1H3/b9-4+.
What are the key properties of (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-1,2-oxazol-5-one?
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-1,2-oxazol-5-one has a molecular weight of 231.21 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 5386665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).