(propan-2-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate

C9H14N2O3 — CID 166651432

IUPAC(propan-2-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
SMILESCC(C)=NOC(=O)C1(C)CC(C)=NO1
InChIInChI=1S/C9H14N2O3/c1-6(2)10-13-8(12)9(4)5-7(3)11-14-9/h5H2,1-4H3
InChIKeyRWQONJKVMIYTNR-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.48
Rot. Bonds2

About (propan-2-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate

(propan-2-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 166651432) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is (propan-2-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name(propan-2-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
PubChem CID166651432
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name(propan-2-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
SMILESCC(C)=NOC(=O)C1(C)CC(C)=NO1
InChIInChI=1S/C9H14N2O3/c1-6(2)10-13-8(12)9(4)5-7(3)11-14-9/h5H2,1-4H3
InChIKeyRWQONJKVMIYTNR-UHFFFAOYSA-N
XLogP1.48
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
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 (propan-2-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of (propan-2-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate (CID 166651432) is (propan-2-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for (propan-2-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for (propan-2-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate is CC(C)=NOC(=O)C1(C)CC(C)=NO1.
What is the InChIKey of (propan-2-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is RWQONJKVMIYTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-6(2)10-13-8(12)9(4)5-7(3)11-14-9/h5H2,1-4H3.
What are the key properties of (propan-2-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
(propan-2-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (propan-2-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 166651432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).