2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoic acid

C7H9N3O3 — CID 106401793

IUPAC2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoic acid
SMILESC=C(CNCc1ncon1)C(=O)O
InChIInChI=1S/C7H9N3O3/c1-5(7(11)12)2-8-3-6-9-4-13-10-6/h4,8H,1-3H2,(H,11,12)
InChIKeyOGVGWLUCKKPJBD-UHFFFAOYSA-N
MW183.17 g/mol
LogP-0.20
Rot. Bonds5

About 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoic acid

2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoic acid (PubChem CID 106401793) has the molecular formula C7H9N3O3 and a molecular weight of 183.17 g/mol. Its IUPAC name is 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoic acid
PubChem CID106401793
Molecular FormulaC7H9N3O3
Molecular Weight183.17 g/mol
Exact Mass183.06
IUPAC Name2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoic acid
SMILESC=C(CNCc1ncon1)C(=O)O
InChIInChI=1S/C7H9N3O3/c1-5(7(11)12)2-8-3-6-9-4-13-10-6/h4,8H,1-3H2,(H,11,12)
InChIKeyOGVGWLUCKKPJBD-UHFFFAOYSA-N
XLogP-0.20
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 ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,2,4-Oxadiazol-3-ylmethylamino)propanoic acid
CID 43466754
2,3-Dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid
CID 106394626
2-Methyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid
CID 106398580
2,2-Dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid
CID 106399128
2-[[(5-Methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]prop-2-enoic acid
CID 106401664
Ethyl 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoate
CID 106401832
(E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid
CID 106401837
3-Methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid
CID 106401851
2-Methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid
CID 106401858
2-[[2-(1,2,4-Oxadiazol-3-yl)ethylamino]methyl]prop-2-enoic acid
CID 106402052
2-Methyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid
CID 106402096

Frequently Asked Questions

What is the IUPAC name of 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoic acid (CID 106401793) is 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoic acid is C=C(CNCc1ncon1)C(=O)O.
What is the InChIKey of 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoic acid?
The InChIKey is OGVGWLUCKKPJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O3/c1-5(7(11)12)2-8-3-6-9-4-13-10-6/h4,8H,1-3H2,(H,11,12).
What are the key properties of 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoic acid?
2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoic acid has a molecular weight of 183.17 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoic acid is sourced from PubChem (CID 106401793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).