(E)-4-hydroxy-4-(5-methyl-1,2-oxazol-3-yl)-3-nitrosobut-3-en-2-one

C8H8N2O4 — CID 135692674

IUPAC(E)-4-hydroxy-4-(5-methyl-1,2-oxazol-3-yl)-3-nitrosobut-3-en-2-one
SMILESCC(=O)/C(N=O)=C(\O)c1cc(C)on1
InChIInChI=1S/C8H8N2O4/c1-4-3-6(10-14-4)8(12)7(9-13)5(2)11/h3,12H,1-2H3/b8-7+
InChIKeyGETYEPBFJWNYEB-BQYQJAHWSA-N
MW196.16 g/mol
LogP1.57
Rot. Bonds3

About (E)-4-hydroxy-4-(5-methyl-1,2-oxazol-3-yl)-3-nitrosobut-3-en-2-one

(E)-4-hydroxy-4-(5-methyl-1,2-oxazol-3-yl)-3-nitrosobut-3-en-2-one (PubChem CID 135692674) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is (E)-4-hydroxy-4-(5-methyl-1,2-oxazol-3-yl)-3-nitrosobut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-hydroxy-4-(5-methyl-1,2-oxazol-3-yl)-3-nitrosobut-3-en-2-one
PubChem CID135692674
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name(E)-4-hydroxy-4-(5-methyl-1,2-oxazol-3-yl)-3-nitrosobut-3-en-2-one
SMILESCC(=O)/C(N=O)=C(\O)c1cc(C)on1
InChIInChI=1S/C8H8N2O4/c1-4-3-6(10-14-4)8(12)7(9-13)5(2)11/h3,12H,1-2H3/b8-7+
InChIKeyGETYEPBFJWNYEB-BQYQJAHWSA-N
XLogP1.57
TPSA92.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-4-(5-methyl-1,2-oxazol-3-yl)-3-nitrosobut-3-en-2-one?
The IUPAC name of (E)-4-hydroxy-4-(5-methyl-1,2-oxazol-3-yl)-3-nitrosobut-3-en-2-one (CID 135692674) is (E)-4-hydroxy-4-(5-methyl-1,2-oxazol-3-yl)-3-nitrosobut-3-en-2-one.
What is the SMILES notation for (E)-4-hydroxy-4-(5-methyl-1,2-oxazol-3-yl)-3-nitrosobut-3-en-2-one?
The canonical SMILES for (E)-4-hydroxy-4-(5-methyl-1,2-oxazol-3-yl)-3-nitrosobut-3-en-2-one is CC(=O)/C(N=O)=C(\O)c1cc(C)on1.
What is the InChIKey of (E)-4-hydroxy-4-(5-methyl-1,2-oxazol-3-yl)-3-nitrosobut-3-en-2-one?
The InChIKey is GETYEPBFJWNYEB-BQYQJAHWSA-N. The full InChI is InChI=1S/C8H8N2O4/c1-4-3-6(10-14-4)8(12)7(9-13)5(2)11/h3,12H,1-2H3/b8-7+.
What are the key properties of (E)-4-hydroxy-4-(5-methyl-1,2-oxazol-3-yl)-3-nitrosobut-3-en-2-one?
(E)-4-hydroxy-4-(5-methyl-1,2-oxazol-3-yl)-3-nitrosobut-3-en-2-one has a molecular weight of 196.16 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-4-(5-methyl-1,2-oxazol-3-yl)-3-nitrosobut-3-en-2-one is sourced from PubChem (CID 135692674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).