4-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]pent-3-en-2-one

C10H12N2O3 — CID 135438694

IUPAC4-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]pent-3-en-2-one
SMILESCC(=O)C(/C=N/c1cc(C)on1)=C(C)O
InChIInChI=1S/C10H12N2O3/c1-6-4-10(12-15-6)11-5-9(7(2)13)8(3)14/h4-5,13H,1-3H3/b9-7?,11-5+
InChIKeyWAOSJZBAHBUDBA-LQVPKCLISA-N
MW208.22 g/mol
LogP2.11
Rot. Bonds3

About 4-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]pent-3-en-2-one

4-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]pent-3-en-2-one (PubChem CID 135438694) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 4-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]pent-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]pent-3-en-2-one
PubChem CID135438694
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name4-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]pent-3-en-2-one
SMILESCC(=O)C(/C=N/c1cc(C)on1)=C(C)O
InChIInChI=1S/C10H12N2O3/c1-6-4-10(12-15-6)11-5-9(7(2)13)8(3)14/h4-5,13H,1-3H3/b9-7?,11-5+
InChIKeyWAOSJZBAHBUDBA-LQVPKCLISA-N
XLogP2.11
TPSA75.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]pent-3-en-2-one?
The IUPAC name of 4-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]pent-3-en-2-one (CID 135438694) is 4-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]pent-3-en-2-one.
What is the SMILES notation for 4-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]pent-3-en-2-one?
The canonical SMILES for 4-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]pent-3-en-2-one is CC(=O)C(/C=N/c1cc(C)on1)=C(C)O.
What is the InChIKey of 4-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]pent-3-en-2-one?
The InChIKey is WAOSJZBAHBUDBA-LQVPKCLISA-N. The full InChI is InChI=1S/C10H12N2O3/c1-6-4-10(12-15-6)11-5-9(7(2)13)8(3)14/h4-5,13H,1-3H3/b9-7?,11-5+.
What are the key properties of 4-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]pent-3-en-2-one?
4-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]pent-3-en-2-one has a molecular weight of 208.22 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]pent-3-en-2-one is sourced from PubChem (CID 135438694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).