ethyl (E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoate

C11H9FN2O3 — CID 129257384

IUPACethyl (E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(F)c2nonc2c1
InChIInChI=1S/C11H9FN2O3/c1-2-16-10(15)4-3-7-5-8(12)11-9(6-7)13-17-14-11/h3-6H,2H2,1H3/b4-3+
InChIKeyKNMQZIQFFJSYKV-ONEGZZNKSA-N
MW236.20 g/mol
LogP1.94
Rot. Bonds3

About ethyl (E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoate

ethyl (E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoate (PubChem CID 129257384) has the molecular formula C11H9FN2O3 and a molecular weight of 236.20 g/mol. Its IUPAC name is ethyl (E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoate
PubChem CID129257384
Molecular FormulaC11H9FN2O3
Molecular Weight236.20 g/mol
Exact Mass236.06
IUPAC Nameethyl (E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(F)c2nonc2c1
InChIInChI=1S/C11H9FN2O3/c1-2-16-10(15)4-3-7-5-8(12)11-9(6-7)13-17-14-11/h3-6H,2H2,1H3/b4-3+
InChIKeyKNMQZIQFFJSYKV-ONEGZZNKSA-N
XLogP1.94
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoate (CID 129257384) is ethyl (E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoate is CCOC(=O)/C=C/c1cc(F)c2nonc2c1.
What is the InChIKey of ethyl (E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoate?
The InChIKey is KNMQZIQFFJSYKV-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H9FN2O3/c1-2-16-10(15)4-3-7-5-8(12)11-9(6-7)13-17-14-11/h3-6H,2H2,1H3/b4-3+.
What are the key properties of ethyl (E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoate?
ethyl (E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoate has a molecular weight of 236.20 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoate is sourced from PubChem (CID 129257384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).