(E)-3-[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid

C11H6FN3O5 — CID 81258164

IUPAC(E)-3-[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(-c2cc(F)ccc2[N+](=O)[O-])o1
InChIInChI=1S/C11H6FN3O5/c12-6-1-2-8(15(18)19)7(5-6)11-14-13-9(20-11)3-4-10(16)17/h1-5H,(H,16,17)/b4-3+
InChIKeyVKJYIOZHPFJLAD-ONEGZZNKSA-N
MW279.18 g/mol
LogP1.88
Rot. Bonds4

About (E)-3-[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid

(E)-3-[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (PubChem CID 81258164) has the molecular formula C11H6FN3O5 and a molecular weight of 279.18 g/mol. Its IUPAC name is (E)-3-[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
PubChem CID81258164
Molecular FormulaC11H6FN3O5
Molecular Weight279.18 g/mol
Exact Mass279.03
IUPAC Name(E)-3-[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(-c2cc(F)ccc2[N+](=O)[O-])o1
InChIInChI=1S/C11H6FN3O5/c12-6-1-2-8(15(18)19)7(5-6)11-14-13-9(20-11)3-4-10(16)17/h1-5H,(H,16,17)/b4-3+
InChIKeyVKJYIOZHPFJLAD-ONEGZZNKSA-N
XLogP1.88
TPSA119.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81257148
5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 60875624
N-[[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 62137598
3-chloro-5-(5-fluoro-2-nitrophenyl)-1,2,4-oxadiazole
CID 112572090
(E)-3-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81284351
(E)-3-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 113296120
(E)-3-(3-bromo-2-fluoro-6-nitrophenyl)prop-2-enoic acid
CID 131611062
(E)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 80503596
(E)-3-[5-[2-(4-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 82302550
4-fluoro-N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 92686401
(E)-3-(5-quinoxalin-6-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
CID 81256989
(E)-N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-3-phenylprop-2-enamide
CID 92686414

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (CID 81258164) is (E)-3-[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1nnc(-c2cc(F)ccc2[N+](=O)[O-])o1.
What is the InChIKey of (E)-3-[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The InChIKey is VKJYIOZHPFJLAD-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H6FN3O5/c12-6-1-2-8(15(18)19)7(5-6)11-14-13-9(20-11)3-4-10(16)17/h1-5H,(H,16,17)/b4-3+.
What are the key properties of (E)-3-[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
(E)-3-[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid has a molecular weight of 279.18 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 81258164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).