2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]prop-2-enoic acid

C8H11N3O3 — CID 106401920

IUPAC2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]prop-2-enoic acid
SMILESC=C(CNCCc1ncno1)C(=O)O
InChIInChI=1S/C8H11N3O3/c1-6(8(12)13)4-9-3-2-7-10-5-11-14-7/h5,9H,1-4H2,(H,12,13)
InChIKeyHSYMHEMOSRQMRS-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.16
Rot. Bonds6

About 2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]prop-2-enoic acid

2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]prop-2-enoic acid (PubChem CID 106401920) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]prop-2-enoic acid
PubChem CID106401920
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]prop-2-enoic acid
SMILESC=C(CNCCc1ncno1)C(=O)O
InChIInChI=1S/C8H11N3O3/c1-6(8(12)13)4-9-3-2-7-10-5-11-14-7/h5,9H,1-4H2,(H,12,13)
InChIKeyHSYMHEMOSRQMRS-UHFFFAOYSA-N
XLogP-0.16
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-Dimethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobut-2-enoic acid
CID 106394695
(E)-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobut-2-enoic acid
CID 106394702
2-Methyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoic acid
CID 106399525
3-[2-(1,2,4-Oxadiazol-5-yl)ethylamino]propanoic acid
CID 106399859
2-methyl-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]prop-2-en-1-amine
CID 106399887
2,2-Dimethyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoic acid
CID 106400044
2,3-Dimethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
CID 106401329
2-Ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid
CID 106401883
Methyl 2-methyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate
CID 106401908
(E)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoic acid
CID 106401942
Ethyl 2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]prop-2-enoate
CID 106401959
(E)-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid
CID 106401965

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]prop-2-enoic acid (CID 106401920) is 2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]prop-2-enoic acid is C=C(CNCCc1ncno1)C(=O)O.
What is the InChIKey of 2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]prop-2-enoic acid?
The InChIKey is HSYMHEMOSRQMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-6(8(12)13)4-9-3-2-7-10-5-11-14-7/h5,9H,1-4H2,(H,12,13).
What are the key properties of 2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]prop-2-enoic acid?
2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]prop-2-enoic acid has a molecular weight of 197.19 g/mol, XLogP of -0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]prop-2-enoic acid is sourced from PubChem (CID 106401920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).