5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazole-3-carboxylic acid

C7H9N3O3 — CID 112631780

IUPAC5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazole-3-carboxylic acid
SMILESC=CCNCc1nc(C(=O)O)no1
InChIInChI=1S/C7H9N3O3/c1-2-3-8-4-5-9-6(7(11)12)10-13-5/h2,8H,1,3-4H2,(H,11,12)
InChIKeyINXHGLPFHZFPSU-UHFFFAOYSA-N
MW183.17 g/mol
LogP0.04
Rot. Bonds5

About 5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazole-3-carboxylic acid

5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazole-3-carboxylic acid (PubChem CID 112631780) has the molecular formula C7H9N3O3 and a molecular weight of 183.17 g/mol. Its IUPAC name is 5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazole-3-carboxylic acid
PubChem CID112631780
Molecular FormulaC7H9N3O3
Molecular Weight183.17 g/mol
Exact Mass183.06
IUPAC Name5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazole-3-carboxylic acid
SMILESC=CCNCc1nc(C(=O)O)no1
InChIInChI=1S/C7H9N3O3/c1-2-3-8-4-5-9-6(7(11)12)10-13-5/h2,8H,1,3-4H2,(H,11,12)
InChIKeyINXHGLPFHZFPSU-UHFFFAOYSA-N
XLogP0.04
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazole-3-carboxylic acid?
The IUPAC name of 5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazole-3-carboxylic acid (CID 112631780) is 5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazole-3-carboxylic acid?
The canonical SMILES for 5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazole-3-carboxylic acid is C=CCNCc1nc(C(=O)O)no1.
What is the InChIKey of 5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazole-3-carboxylic acid?
The InChIKey is INXHGLPFHZFPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O3/c1-2-3-8-4-5-9-6(7(11)12)10-13-5/h2,8H,1,3-4H2,(H,11,12).
What are the key properties of 5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazole-3-carboxylic acid?
5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazole-3-carboxylic acid has a molecular weight of 183.17 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 112631780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).