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

C8H9N3O4 — CID 61015104

IUPAC(E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-4-oxobut-2-enoic acid
SMILESCc1noc(CNC(=O)/C=C/C(=O)O)n1
InChIInChI=1S/C8H9N3O4/c1-5-10-7(15-11-5)4-9-6(12)2-3-8(13)14/h2-3H,4H2,1H3,(H,9,12)(H,13,14)/b3-2+
InChIKeyRAHVSDORAYICHN-NSCUHMNNSA-N
MW211.18 g/mol
LogP-0.36
Rot. Bonds4

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

(E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-4-oxobut-2-enoic acid (PubChem CID 61015104) has the molecular formula C8H9N3O4 and a molecular weight of 211.18 g/mol. Its IUPAC name is (E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-4-oxobut-2-enoic acid
PubChem CID61015104
Molecular FormulaC8H9N3O4
Molecular Weight211.18 g/mol
Exact Mass211.06
IUPAC Name(E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-4-oxobut-2-enoic acid
SMILESCc1noc(CNC(=O)/C=C/C(=O)O)n1
InChIInChI=1S/C8H9N3O4/c1-5-10-7(15-11-5)4-9-6(12)2-3-8(13)14/h2-3H,4H2,1H3,(H,9,12)(H,13,14)/b3-2+
InChIKeyRAHVSDORAYICHN-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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-4-oxobut-2-enoic acid (CID 61015104) is (E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-4-oxobut-2-enoic acid is Cc1noc(CNC(=O)/C=C/C(=O)O)n1.
What is the InChIKey of (E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-4-oxobut-2-enoic acid?
The InChIKey is RAHVSDORAYICHN-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H9N3O4/c1-5-10-7(15-11-5)4-9-6(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-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-4-oxobut-2-enoic acid?
(E)-4-[(3-methyl-1,2,4-oxadiazol-5-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-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 61015104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).