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

C9H9FN2O3 — CID 131243230

IUPAC(E)-3-[5-(2-fluoro-1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESCC1(c2nnc(/C=C/C(=O)O)o2)CC1F
InChIInChI=1S/C9H9FN2O3/c1-9(4-5(9)10)8-12-11-6(15-8)2-3-7(13)14/h2-3,5H,4H2,1H3,(H,13,14)/b3-2+
InChIKeyRXBVYRNGKBPMRG-NSCUHMNNSA-N
MW212.18 g/mol
LogP1.17
Rot. Bonds3

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

(E)-3-[5-(2-fluoro-1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (PubChem CID 131243230) has the molecular formula C9H9FN2O3 and a molecular weight of 212.18 g/mol. Its IUPAC name is (E)-3-[5-(2-fluoro-1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(2-fluoro-1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
PubChem CID131243230
Molecular FormulaC9H9FN2O3
Molecular Weight212.18 g/mol
Exact Mass212.06
IUPAC Name(E)-3-[5-(2-fluoro-1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESCC1(c2nnc(/C=C/C(=O)O)o2)CC1F
InChIInChI=1S/C9H9FN2O3/c1-9(4-5(9)10)8-12-11-6(15-8)2-3-7(13)14/h2-3,5H,4H2,1H3,(H,13,14)/b3-2+
InChIKeyRXBVYRNGKBPMRG-NSCUHMNNSA-N
XLogP1.17
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.18
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-3-[5-(2-fluoro-1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(2-fluoro-1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (CID 131243230) is (E)-3-[5-(2-fluoro-1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(2-fluoro-1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(2-fluoro-1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is CC1(c2nnc(/C=C/C(=O)O)o2)CC1F.
What is the InChIKey of (E)-3-[5-(2-fluoro-1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The InChIKey is RXBVYRNGKBPMRG-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H9FN2O3/c1-9(4-5(9)10)8-12-11-6(15-8)2-3-7(13)14/h2-3,5H,4H2,1H3,(H,13,14)/b3-2+.
What are the key properties of (E)-3-[5-(2-fluoro-1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
(E)-3-[5-(2-fluoro-1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid has a molecular weight of 212.18 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-fluoro-1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 131243230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).