(E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoic acid

C9H5FN2O3 — CID 129243550

IUPAC(E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)c2nonc2c1
InChIInChI=1S/C9H5FN2O3/c10-6-3-5(1-2-8(13)14)4-7-9(6)12-15-11-7/h1-4H,(H,13,14)/b2-1+
InChIKeyQPXBUHRTFRMSJG-OWOJBTEDSA-N
MW208.15 g/mol
LogP1.46
Rot. Bonds2

About (E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoic acid

(E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoic acid (PubChem CID 129243550) has the molecular formula C9H5FN2O3 and a molecular weight of 208.15 g/mol. Its IUPAC name is (E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoic acid
PubChem CID129243550
Molecular FormulaC9H5FN2O3
Molecular Weight208.15 g/mol
Exact Mass208.03
IUPAC Name(E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)c2nonc2c1
InChIInChI=1S/C9H5FN2O3/c10-6-3-5(1-2-8(13)14)4-7-9(6)12-15-11-7/h1-4H,(H,13,14)/b2-1+
InChIKeyQPXBUHRTFRMSJG-OWOJBTEDSA-N
XLogP1.46
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.15
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 14049929
(E)-3-(4-bromo-3-fluoro-5-iodophenyl)prop-2-enoic acid
CID 171001408
(E)-3-(3-bromo-5-fluoro-4-iodophenyl)prop-2-enoic acid
CID 171001304
3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid
CID 159175185
3-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3,5-difluorophenyl]prop-2-enoic acid
CID 76983670
3-[3,5-difluoro-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid
CID 79881875
3-[4-(azepan-1-yl)-3,5-difluorophenyl]prop-2-enoic acid
CID 76983576
3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid
CID 163846327
3-[4-(dipropylamino)-3,5-difluorophenyl]prop-2-enoic acid
CID 76997994
(Z)-3-(5-fluoro-3-pyridinyl)prop-2-enoic acid
CID 97054332
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid
CID 70364577

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoic acid (CID 129243550) is (E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoic acid is O=C(O)/C=C/c1cc(F)c2nonc2c1.
What is the InChIKey of (E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoic acid?
The InChIKey is QPXBUHRTFRMSJG-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H5FN2O3/c10-6-3-5(1-2-8(13)14)4-7-9(6)12-15-11-7/h1-4H,(H,13,14)/b2-1+.
What are the key properties of (E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoic acid?
(E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoic acid has a molecular weight of 208.15 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoic acid is sourced from PubChem (CID 129243550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).