2-[5-(prop-2-enylcarbamoyl)-1,2,4-oxadiazol-3-yl]propanoic acid

C9H11N3O4 — CID 54108869

IUPAC2-[5-(prop-2-enylcarbamoyl)-1,2,4-oxadiazol-3-yl]propanoic acid
SMILESC=CCNC(=O)c1nc(C(C)C(=O)O)no1
InChIInChI=1S/C9H11N3O4/c1-3-4-10-7(13)8-11-6(12-16-8)5(2)9(14)15/h3,5H,1,4H2,2H3,(H,10,13)(H,14,15)
InChIKeyNFQXRPCWVPZGMK-UHFFFAOYSA-N
MW225.20 g/mol
LogP0.17
Rot. Bonds5

About 2-[5-(prop-2-enylcarbamoyl)-1,2,4-oxadiazol-3-yl]propanoic acid

2-[5-(prop-2-enylcarbamoyl)-1,2,4-oxadiazol-3-yl]propanoic acid (PubChem CID 54108869) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is 2-[5-(prop-2-enylcarbamoyl)-1,2,4-oxadiazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(prop-2-enylcarbamoyl)-1,2,4-oxadiazol-3-yl]propanoic acid
PubChem CID54108869
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Name2-[5-(prop-2-enylcarbamoyl)-1,2,4-oxadiazol-3-yl]propanoic acid
SMILESC=CCNC(=O)c1nc(C(C)C(=O)O)no1
InChIInChI=1S/C9H11N3O4/c1-3-4-10-7(13)8-11-6(12-16-8)5(2)9(14)15/h3,5H,1,4H2,2H3,(H,10,13)(H,14,15)
InChIKeyNFQXRPCWVPZGMK-UHFFFAOYSA-N
XLogP0.17
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(prop-2-enylcarbamoyl)-1,2,4-oxadiazol-3-yl]propanoic acid?
The IUPAC name of 2-[5-(prop-2-enylcarbamoyl)-1,2,4-oxadiazol-3-yl]propanoic acid (CID 54108869) is 2-[5-(prop-2-enylcarbamoyl)-1,2,4-oxadiazol-3-yl]propanoic acid.
What is the SMILES notation for 2-[5-(prop-2-enylcarbamoyl)-1,2,4-oxadiazol-3-yl]propanoic acid?
The canonical SMILES for 2-[5-(prop-2-enylcarbamoyl)-1,2,4-oxadiazol-3-yl]propanoic acid is C=CCNC(=O)c1nc(C(C)C(=O)O)no1.
What is the InChIKey of 2-[5-(prop-2-enylcarbamoyl)-1,2,4-oxadiazol-3-yl]propanoic acid?
The InChIKey is NFQXRPCWVPZGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4/c1-3-4-10-7(13)8-11-6(12-16-8)5(2)9(14)15/h3,5H,1,4H2,2H3,(H,10,13)(H,14,15).
What are the key properties of 2-[5-(prop-2-enylcarbamoyl)-1,2,4-oxadiazol-3-yl]propanoic acid?
2-[5-(prop-2-enylcarbamoyl)-1,2,4-oxadiazol-3-yl]propanoic acid has a molecular weight of 225.20 g/mol, XLogP of 0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(prop-2-enylcarbamoyl)-1,2,4-oxadiazol-3-yl]propanoic acid is sourced from PubChem (CID 54108869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).