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

C9H11N3O4 — CID 106414709

IUPAC(E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobut-2-enoic acid
SMILESCc1noc(CCNC(=O)/C=C/C(=O)O)n1
InChIInChI=1S/C9H11N3O4/c1-6-11-8(16-12-6)4-5-10-7(13)2-3-9(14)15/h2-3H,4-5H2,1H3,(H,10,13)(H,14,15)/b3-2+
InChIKeyMBWKSKHNNLRPHE-NSCUHMNNSA-N
MW225.20 g/mol
LogP-0.32
Rot. Bonds5

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

(E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobut-2-enoic acid (PubChem CID 106414709) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is (E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobut-2-enoic acid
PubChem CID106414709
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Name(E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobut-2-enoic acid
SMILESCc1noc(CCNC(=O)/C=C/C(=O)O)n1
InChIInChI=1S/C9H11N3O4/c1-6-11-8(16-12-6)4-5-10-7(13)2-3-9(14)15/h2-3H,4-5H2,1H3,(H,10,13)(H,14,15)/b3-2+
InChIKeyMBWKSKHNNLRPHE-NSCUHMNNSA-N
XLogP-0.32
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 ≤ 5-0.32
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobut-2-enoic acid (CID 106414709) is (E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobut-2-enoic acid is Cc1noc(CCNC(=O)/C=C/C(=O)O)n1.
What is the InChIKey of (E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is MBWKSKHNNLRPHE-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H11N3O4/c1-6-11-8(16-12-6)4-5-10-7(13)2-3-9(14)15/h2-3H,4-5H2,1H3,(H,10,13)(H,14,15)/b3-2+.
What are the key properties of (E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobut-2-enoic acid?
(E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 225.20 g/mol, XLogP of -0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 106414709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).