(E)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoic acid

C8H11N3O3 — CID 106419594

IUPAC(E)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoic acid
SMILESCc1nc(CCN/C=C/C(=O)O)no1
InChIInChI=1S/C8H11N3O3/c1-6-10-7(11-14-6)2-4-9-5-3-8(12)13/h3,5,9H,2,4H2,1H3,(H,12,13)/b5-3+
InChIKeyPWOQJFHAKUWNLO-HWKANZROSA-N
MW197.19 g/mol
LogP0.11
Rot. Bonds5

About (E)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoic acid

(E)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoic acid (PubChem CID 106419594) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is (E)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoic acid
PubChem CID106419594
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name(E)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoic acid
SMILESCc1nc(CCN/C=C/C(=O)O)no1
InChIInChI=1S/C8H11N3O3/c1-6-10-7(11-14-6)2-4-9-5-3-8(12)13/h3,5,9H,2,4H2,1H3,(H,12,13)/b5-3+
InChIKeyPWOQJFHAKUWNLO-HWKANZROSA-N
XLogP0.11
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.11
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

(E)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]prop-2-enoic acid
CID 103241473
methyl (E)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]prop-2-enoate
CID 106401636
(E)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]prop-2-enoic acid
CID 106401685
(E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid
CID 106401708
(E)-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoic acid
CID 106402062
(E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
CID 106414668
(E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobut-2-enoic acid
CID 106414709
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]prop-2-enamide
CID 106415332
(E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
CID 106419366
methyl (E)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoate
CID 106419574
2-[[2-(5-Methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]prop-2-enoic acid
CID 106419584
(E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid
CID 106419610

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoic acid (CID 106419594) is (E)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoic acid is Cc1nc(CCN/C=C/C(=O)O)no1.
What is the InChIKey of (E)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoic acid?
The InChIKey is PWOQJFHAKUWNLO-HWKANZROSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-6-10-7(11-14-6)2-4-9-5-3-8(12)13/h3,5,9H,2,4H2,1H3,(H,12,13)/b5-3+.
What are the key properties of (E)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoic acid?
(E)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoic acid has a molecular weight of 197.19 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoic acid is sourced from PubChem (CID 106419594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).