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

C10H12N2O4 — CID 81330282

IUPAC(E)-3-[5-(5-methyloxolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESCC1CCC(c2nnc(/C=C/C(=O)O)o2)O1
InChIInChI=1S/C10H12N2O4/c1-6-2-3-7(15-6)10-12-11-8(16-10)4-5-9(13)14/h4-7H,2-3H2,1H3,(H,13,14)/b5-4+
InChIKeyREMRODHYCFZVOY-SNAWJCMRSA-N
MW224.22 g/mol
LogP1.41
Rot. Bonds3

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

(E)-3-[5-(5-methyloxolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (PubChem CID 81330282) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is (E)-3-[5-(5-methyloxolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(5-methyloxolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
PubChem CID81330282
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name(E)-3-[5-(5-methyloxolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESCC1CCC(c2nnc(/C=C/C(=O)O)o2)O1
InChIInChI=1S/C10H12N2O4/c1-6-2-3-7(15-6)10-12-11-8(16-10)4-5-9(13)14/h4-7H,2-3H2,1H3,(H,13,14)/b5-4+
InChIKeyREMRODHYCFZVOY-SNAWJCMRSA-N
XLogP1.41
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252842
(E)-3-[5-(thiolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252856
3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
CID 71865920
N-methyl-2-[5-(5-methyloxolan-2-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 81327288
1-[5-(5-methyloxolan-2-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 81327802
2-(2-chloroethyl)-5-(5-methyloxolan-2-yl)-1,3,4-oxadiazole
CID 81330388
N-methyl-1-[5-(5-methyloxolan-2-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 81327538
2-(3-chloropropyl)-5-(5-methyloxolan-2-yl)-1,3,4-oxadiazole
CID 81330389
(E)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252444
N-[3-[5-(5-methyloxolan-2-yl)-1,3,4-oxadiazol-2-yl]propyl]cyclopropanamine
CID 81326950
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 162787615
(E)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 80503569

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(5-methyloxolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(5-methyloxolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (CID 81330282) is (E)-3-[5-(5-methyloxolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(5-methyloxolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(5-methyloxolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is CC1CCC(c2nnc(/C=C/C(=O)O)o2)O1.
What is the InChIKey of (E)-3-[5-(5-methyloxolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The InChIKey is REMRODHYCFZVOY-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-6-2-3-7(15-6)10-12-11-8(16-10)4-5-9(13)14/h4-7H,2-3H2,1H3,(H,13,14)/b5-4+.
What are the key properties of (E)-3-[5-(5-methyloxolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
(E)-3-[5-(5-methyloxolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid has a molecular weight of 224.22 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(5-methyloxolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 81330282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).