methyl (E)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-enoate

C10H8N2O4 — CID 53323001

IUPACmethyl (E)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2no[n+]([O-])c2c1
InChIInChI=1S/C10H8N2O4/c1-15-10(13)5-3-7-2-4-8-9(6-7)12(14)16-11-8/h2-6H,1H3/b5-3+
InChIKeyDSCOUBGLUVDIRH-HWKANZROSA-N
MW220.18 g/mol
LogP0.65
Rot. Bonds2

About methyl (E)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-enoate

methyl (E)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-enoate (PubChem CID 53323001) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is methyl (E)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-enoate
PubChem CID53323001
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Namemethyl (E)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2no[n+]([O-])c2c1
InChIInChI=1S/C10H8N2O4/c1-15-10(13)5-3-7-2-4-8-9(6-7)12(14)16-11-8/h2-6H,1H3/b5-3+
InChIKeyDSCOUBGLUVDIRH-HWKANZROSA-N
XLogP0.65
TPSA79.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-enoate (CID 53323001) is methyl (E)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-enoate is COC(=O)/C=C/c1ccc2no[n+]([O-])c2c1.
What is the InChIKey of methyl (E)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-enoate?
The InChIKey is DSCOUBGLUVDIRH-HWKANZROSA-N. The full InChI is InChI=1S/C10H8N2O4/c1-15-10(13)5-3-7-2-4-8-9(6-7)12(14)16-11-8/h2-6H,1H3/b5-3+.
What are the key properties of methyl (E)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-enoate?
methyl (E)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-enoate has a molecular weight of 220.18 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-enoate is sourced from PubChem (CID 53323001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).