ethyl 3-(dimethylaminodiazenyl)-5-methyl-1,2-oxazole-4-carboxylate

C9H14N4O3 — CID 10846855

IUPACethyl 3-(dimethylaminodiazenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(/N=N/N(C)C)noc1C
InChIInChI=1S/C9H14N4O3/c1-5-15-9(14)7-6(2)16-11-8(7)10-12-13(3)4/h5H2,1-4H3/b12-10+
InChIKeyBHBBLEMBNNUBCC-ZRDIBKRKSA-N
MW226.24 g/mol
LogP1.72
Rot. Bonds4

About ethyl 3-(dimethylaminodiazenyl)-5-methyl-1,2-oxazole-4-carboxylate

ethyl 3-(dimethylaminodiazenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 10846855) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is ethyl 3-(dimethylaminodiazenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(dimethylaminodiazenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID10846855
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Nameethyl 3-(dimethylaminodiazenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(/N=N/N(C)C)noc1C
InChIInChI=1S/C9H14N4O3/c1-5-15-9(14)7-6(2)16-11-8(7)10-12-13(3)4/h5H2,1-4H3/b12-10+
InChIKeyBHBBLEMBNNUBCC-ZRDIBKRKSA-N
XLogP1.72
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 ethyl 3-(dimethylaminodiazenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 3-(dimethylaminodiazenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 10846855) is ethyl 3-(dimethylaminodiazenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(dimethylaminodiazenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 3-(dimethylaminodiazenyl)-5-methyl-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(/N=N/N(C)C)noc1C.
What is the InChIKey of ethyl 3-(dimethylaminodiazenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is BHBBLEMBNNUBCC-ZRDIBKRKSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-5-15-9(14)7-6(2)16-11-8(7)10-12-13(3)4/h5H2,1-4H3/b12-10+.
What are the key properties of ethyl 3-(dimethylaminodiazenyl)-5-methyl-1,2-oxazole-4-carboxylate?
ethyl 3-(dimethylaminodiazenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 226.24 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(dimethylaminodiazenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 10846855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).