methyl 4-methoxy-3-oxo-2-(pyridin-4-yldiazenyl)butanoate

C11H13N3O4 — CID 90694743

IUPACmethyl 4-methoxy-3-oxo-2-(pyridin-4-yldiazenyl)butanoate
SMILESCOCC(=O)C(/N=N/c1ccncc1)C(=O)OC
InChIInChI=1S/C11H13N3O4/c1-17-7-9(15)10(11(16)18-2)14-13-8-3-5-12-6-4-8/h3-6,10H,7H2,1-2H3/b14-13+
InChIKeyWVQYKIHCWXJNMR-BUHFOSPRSA-N
MW251.24 g/mol
LogP0.92
Rot. Bonds6

About methyl 4-methoxy-3-oxo-2-(pyridin-4-yldiazenyl)butanoate

methyl 4-methoxy-3-oxo-2-(pyridin-4-yldiazenyl)butanoate (PubChem CID 90694743) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is methyl 4-methoxy-3-oxo-2-(pyridin-4-yldiazenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-oxo-2-(pyridin-4-yldiazenyl)butanoate
PubChem CID90694743
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Namemethyl 4-methoxy-3-oxo-2-(pyridin-4-yldiazenyl)butanoate
SMILESCOCC(=O)C(/N=N/c1ccncc1)C(=O)OC
InChIInChI=1S/C11H13N3O4/c1-17-7-9(15)10(11(16)18-2)14-13-8-3-5-12-6-4-8/h3-6,10H,7H2,1-2H3/b14-13+
InChIKeyWVQYKIHCWXJNMR-BUHFOSPRSA-N
XLogP0.92
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl 4-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]diazenyl]butanoate
CID 90876747
methyl (2S)-2-[(4-methylphenyl)diazenyl]-3-oxobutanoate
CID 98564761
ethyl (2R)-3-oxo-2-phenyldiazenyl-3-pyridin-4-ylpropanoate
CID 98572424
methyl 2-methyl-3-oxo-4-pyridin-4-ylbutanoate
CID 62551773
methyl 2-(pyridin-4-ylmethoxy)propanoate
CID 83213951
[4-(pyridin-4-yldiazenyl)phenyl] 2-methylpropanoate
CID 170432505
methyl 3-methylsulfonyl-2-pyridin-4-ylpropanoate
CID 117246575
methyl (2S)-2-(pyridin-4-ylmethylamino)propanoate
CID 43230288
methyl (2S)-2-chloro-4-methoxy-3-oxobutanoate
CID 98474144
methyl 2-(dimethylamino)-2-pyridin-4-ylacetate
CID 116857149
methyl (2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoate
CID 66719580
methyl 3-hydroxy-2-(pyridine-4-carbonylamino)propanoate
CID 43407026

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-3-oxo-2-(pyridin-4-yldiazenyl)butanoate?
The IUPAC name of methyl 4-methoxy-3-oxo-2-(pyridin-4-yldiazenyl)butanoate (CID 90694743) is methyl 4-methoxy-3-oxo-2-(pyridin-4-yldiazenyl)butanoate.
What is the SMILES notation for methyl 4-methoxy-3-oxo-2-(pyridin-4-yldiazenyl)butanoate?
The canonical SMILES for methyl 4-methoxy-3-oxo-2-(pyridin-4-yldiazenyl)butanoate is COCC(=O)C(/N=N/c1ccncc1)C(=O)OC.
What is the InChIKey of methyl 4-methoxy-3-oxo-2-(pyridin-4-yldiazenyl)butanoate?
The InChIKey is WVQYKIHCWXJNMR-BUHFOSPRSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-17-7-9(15)10(11(16)18-2)14-13-8-3-5-12-6-4-8/h3-6,10H,7H2,1-2H3/b14-13+.
What are the key properties of methyl 4-methoxy-3-oxo-2-(pyridin-4-yldiazenyl)butanoate?
methyl 4-methoxy-3-oxo-2-(pyridin-4-yldiazenyl)butanoate has a molecular weight of 251.24 g/mol, XLogP of 0.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-oxo-2-(pyridin-4-yldiazenyl)butanoate is sourced from PubChem (CID 90694743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).