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

C8H9N3O4 — CID 106394574

IUPAC(E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid
SMILESCc1nc(CNC(=O)/C=C/C(=O)O)no1
InChIInChI=1S/C8H9N3O4/c1-5-10-6(11-15-5)4-9-7(12)2-3-8(13)14/h2-3H,4H2,1H3,(H,9,12)(H,13,14)/b3-2+
InChIKeyJUWAKCAXRWEOCA-NSCUHMNNSA-N
MW211.18 g/mol
LogP-0.36
Rot. Bonds4

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

(E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid (PubChem CID 106394574) has the molecular formula C8H9N3O4 and a molecular weight of 211.18 g/mol. Its IUPAC name is (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid
PubChem CID106394574
Molecular FormulaC8H9N3O4
Molecular Weight211.18 g/mol
Exact Mass211.06
IUPAC Name(E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid
SMILESCc1nc(CNC(=O)/C=C/C(=O)O)no1
InChIInChI=1S/C8H9N3O4/c1-5-10-6(11-15-5)4-9-7(12)2-3-8(13)14/h2-3H,4H2,1H3,(H,9,12)(H,13,14)/b3-2+
InChIKeyJUWAKCAXRWEOCA-NSCUHMNNSA-N
XLogP-0.36
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-4-oxobut-2-enoic acid
CID 61015104
4-[(3-Methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
CID 76927043
2,3-Dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-4-oxobut-2-enoic acid
CID 76993146
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide
CID 78997568
2-Methyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid
CID 103241390
(E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid
CID 103241421
3-Methyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid
CID 103241425
(E)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]but-2-enamide
CID 103681391
2,3-Dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid
CID 106394563
(E)-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid
CID 106394637
(E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
CID 106394764
ethyl (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate
CID 106398016

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid (CID 106394574) is (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid is Cc1nc(CNC(=O)/C=C/C(=O)O)no1.
What is the InChIKey of (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid?
The InChIKey is JUWAKCAXRWEOCA-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H9N3O4/c1-5-10-6(11-15-5)4-9-7(12)2-3-8(13)14/h2-3H,4H2,1H3,(H,9,12)(H,13,14)/b3-2+.
What are the key properties of (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid?
(E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid has a molecular weight of 211.18 g/mol, XLogP of -0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 106394574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).