ethyl (2R)-3-oxo-2-phenyldiazenyl-3-pyridin-4-ylpropanoate

C16H15N3O3 — CID 98572424

IUPACethyl (2R)-3-oxo-2-phenyldiazenyl-3-pyridin-4-ylpropanoate
SMILESCCOC(=O)[C@H](/N=N/c1ccccc1)C(=O)c1ccncc1
InChIInChI=1S/C16H15N3O3/c1-2-22-16(21)14(15(20)12-8-10-17-11-9-12)19-18-13-6-4-3-5-7-13/h3-11,14H,2H2,1H3/b19-18+/t14-/m1/s1
InChIKeyVSGWFHRCBLPDBN-IWHJNQCMSA-N
MW297.31 g/mol
LogP2.98
Rot. Bonds6

About ethyl (2R)-3-oxo-2-phenyldiazenyl-3-pyridin-4-ylpropanoate

ethyl (2R)-3-oxo-2-phenyldiazenyl-3-pyridin-4-ylpropanoate (PubChem CID 98572424) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is ethyl (2R)-3-oxo-2-phenyldiazenyl-3-pyridin-4-ylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-3-oxo-2-phenyldiazenyl-3-pyridin-4-ylpropanoate
PubChem CID98572424
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Nameethyl (2R)-3-oxo-2-phenyldiazenyl-3-pyridin-4-ylpropanoate
SMILESCCOC(=O)[C@H](/N=N/c1ccccc1)C(=O)c1ccncc1
InChIInChI=1S/C16H15N3O3/c1-2-22-16(21)14(15(20)12-8-10-17-11-9-12)19-18-13-6-4-3-5-7-13/h3-11,14H,2H2,1H3/b19-18+/t14-/m1/s1
InChIKeyVSGWFHRCBLPDBN-IWHJNQCMSA-N
XLogP2.98
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-methylphenyl)diazenyl]-3-oxo-3-phenylpropanoate
CID 54357705
ethyl 2-fluoro-3-oxo-3-pyridin-4-ylpropanoate
CID 10330780
ethyl 3-phenyl-3-pyridin-4-ylprop-2-enoate
CID 54507534
ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
CID 98056042
2-(pyridine-4-carbonyl)butanoic acid
CID 53419303
propyl 4-[(1-ethoxy-1,3-dioxobutan-2-yl)diazenyl]benzoate
CID 170922511
methyl 4-methoxy-3-oxo-2-(pyridin-4-yldiazenyl)butanoate
CID 90694743
ethyl (2R)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanoate
CID 98394400
2-[(4-chlorophenyl)diazenyl]-1-phenylbutane-1,3-dione
CID 19448
ethyl 2-amino-2-phenylacetate chloride
CID 3083657
ethyl 2-[ethylsulfanyl(phenyl)phosphoryl]-2-phenyldiazenylacetate
CID 3392640
ethyl 2-[(3-methylsulfonylphenyl)diazenyl]-3-oxobutanoate
CID 87394285

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-oxo-2-phenyldiazenyl-3-pyridin-4-ylpropanoate?
The IUPAC name of ethyl (2R)-3-oxo-2-phenyldiazenyl-3-pyridin-4-ylpropanoate (CID 98572424) is ethyl (2R)-3-oxo-2-phenyldiazenyl-3-pyridin-4-ylpropanoate.
What is the SMILES notation for ethyl (2R)-3-oxo-2-phenyldiazenyl-3-pyridin-4-ylpropanoate?
The canonical SMILES for ethyl (2R)-3-oxo-2-phenyldiazenyl-3-pyridin-4-ylpropanoate is CCOC(=O)[C@H](/N=N/c1ccccc1)C(=O)c1ccncc1.
What is the InChIKey of ethyl (2R)-3-oxo-2-phenyldiazenyl-3-pyridin-4-ylpropanoate?
The InChIKey is VSGWFHRCBLPDBN-IWHJNQCMSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-2-22-16(21)14(15(20)12-8-10-17-11-9-12)19-18-13-6-4-3-5-7-13/h3-11,14H,2H2,1H3/b19-18+/t14-/m1/s1.
What are the key properties of ethyl (2R)-3-oxo-2-phenyldiazenyl-3-pyridin-4-ylpropanoate?
ethyl (2R)-3-oxo-2-phenyldiazenyl-3-pyridin-4-ylpropanoate has a molecular weight of 297.31 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-oxo-2-phenyldiazenyl-3-pyridin-4-ylpropanoate is sourced from PubChem (CID 98572424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).