3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)prop-2-enoic acid

C9H12N2O3 — CID 174048637

IUPAC3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)prop-2-enoic acid
SMILESCC(C)(C)c1noc(C=CC(=O)O)n1
InChIInChI=1S/C9H12N2O3/c1-9(2,3)8-10-6(14-11-8)4-5-7(12)13/h4-5H,1-3H3,(H,12,13)
InChIKeySAXVKLNJTMOIFY-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.46
Rot. Bonds2

About 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)prop-2-enoic acid

3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)prop-2-enoic acid (PubChem CID 174048637) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)prop-2-enoic acid
PubChem CID174048637
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)prop-2-enoic acid
SMILESCC(C)(C)c1noc(C=CC(=O)O)n1
InChIInChI=1S/C9H12N2O3/c1-9(2,3)8-10-6(14-11-8)4-5-7(12)13/h4-5H,1-3H3,(H,12,13)
InChIKeySAXVKLNJTMOIFY-UHFFFAOYSA-N
XLogP1.46
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.46
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 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)prop-2-enoic acid?
The IUPAC name of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)prop-2-enoic acid (CID 174048637) is 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)prop-2-enoic acid?
The canonical SMILES for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)prop-2-enoic acid is CC(C)(C)c1noc(C=CC(=O)O)n1.
What is the InChIKey of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)prop-2-enoic acid?
The InChIKey is SAXVKLNJTMOIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-9(2,3)8-10-6(14-11-8)4-5-7(12)13/h4-5H,1-3H3,(H,12,13).
What are the key properties of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)prop-2-enoic acid?
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)prop-2-enoic acid has a molecular weight of 196.21 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 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 174048637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).