[(E)-propylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate

C9H14N2O3 — CID 166651433

IUPAC[(E)-propylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
SMILESCC/C=N/OC(=O)C1(C)CC(C)=NO1
InChIInChI=1S/C9H14N2O3/c1-4-5-10-13-8(12)9(3)6-7(2)11-14-9/h5H,4,6H2,1-3H3/b10-5+
InChIKeyNEPYDIRYECFWLE-BJMVGYQFSA-N
MW198.22 g/mol
LogP1.48
Rot. Bonds3

About [(E)-propylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate

[(E)-propylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 166651433) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is [(E)-propylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[(E)-propylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
PubChem CID166651433
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name[(E)-propylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
SMILESCC/C=N/OC(=O)C1(C)CC(C)=NO1
InChIInChI=1S/C9H14N2O3/c1-4-5-10-13-8(12)9(3)6-7(2)11-14-9/h5H,4,6H2,1-3H3/b10-5+
InChIKeyNEPYDIRYECFWLE-BJMVGYQFSA-N
XLogP1.48
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-propylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of [(E)-propylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate (CID 166651433) is [(E)-propylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [(E)-propylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for [(E)-propylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate is CC/C=N/OC(=O)C1(C)CC(C)=NO1.
What is the InChIKey of [(E)-propylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is NEPYDIRYECFWLE-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-4-5-10-13-8(12)9(3)6-7(2)11-14-9/h5H,4,6H2,1-3H3/b10-5+.
What are the key properties of [(E)-propylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
[(E)-propylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-propylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 166651433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).