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

C8H10N2O3 — CID 71865920

IUPAC3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
SMILESCC(C)c1nnc(C=CC(=O)O)o1
InChIInChI=1S/C8H10N2O3/c1-5(2)8-10-9-6(13-8)3-4-7(11)12/h3-5H,1-2H3,(H,11,12)
InChIKeyCQPZNSOWDZTHBE-UHFFFAOYSA-N
MW182.18 g/mol
LogP1.29
Rot. Bonds3

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

3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid (PubChem CID 71865920) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is 3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
PubChem CID71865920
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
SMILESCC(C)c1nnc(C=CC(=O)O)o1
InChIInChI=1S/C8H10N2O3/c1-5(2)8-10-9-6(13-8)3-4-7(11)12/h3-5H,1-2H3,(H,11,12)
InChIKeyCQPZNSOWDZTHBE-UHFFFAOYSA-N
XLogP1.29
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 51.29
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-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid?
The IUPAC name of 3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid (CID 71865920) is 3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid?
The canonical SMILES for 3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid is CC(C)c1nnc(C=CC(=O)O)o1.
What is the InChIKey of 3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid?
The InChIKey is CQPZNSOWDZTHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-5(2)8-10-9-6(13-8)3-4-7(11)12/h3-5H,1-2H3,(H,11,12).
What are the key properties of 3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid?
3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid has a molecular weight of 182.18 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 71865920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).