methyl 2-diazo-6-(4-methylphenyl)-6-oxohexanoate

C14H16N2O3 — CID 164687379

IUPACmethyl 2-diazo-6-(4-methylphenyl)-6-oxohexanoate
SMILESCOC(=O)C(CCCC(=O)c1ccc(C)cc1)=[N+]=[N-]
InChIInChI=1S/C14H16N2O3/c1-10-6-8-11(9-7-10)13(17)5-3-4-12(16-15)14(18)19-2/h6-9H,3-5H2,1-2H3
InChIKeyWDDBCQMOBXORRD-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.19
Rot. Bonds6

About methyl 2-diazo-6-(4-methylphenyl)-6-oxohexanoate

methyl 2-diazo-6-(4-methylphenyl)-6-oxohexanoate (PubChem CID 164687379) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 2-diazo-6-(4-methylphenyl)-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 2-diazo-6-(4-methylphenyl)-6-oxohexanoate
PubChem CID164687379
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namemethyl 2-diazo-6-(4-methylphenyl)-6-oxohexanoate
SMILESCOC(=O)C(CCCC(=O)c1ccc(C)cc1)=[N+]=[N-]
InChIInChI=1S/C14H16N2O3/c1-10-6-8-11(9-7-10)13(17)5-3-4-12(16-15)14(18)19-2/h6-9H,3-5H2,1-2H3
InChIKeyWDDBCQMOBXORRD-UHFFFAOYSA-N
XLogP2.19
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-diazo-6-(4-methylphenyl)-6-oxohexanoate?
The IUPAC name of methyl 2-diazo-6-(4-methylphenyl)-6-oxohexanoate (CID 164687379) is methyl 2-diazo-6-(4-methylphenyl)-6-oxohexanoate.
What is the SMILES notation for methyl 2-diazo-6-(4-methylphenyl)-6-oxohexanoate?
The canonical SMILES for methyl 2-diazo-6-(4-methylphenyl)-6-oxohexanoate is COC(=O)C(CCCC(=O)c1ccc(C)cc1)=[N+]=[N-].
What is the InChIKey of methyl 2-diazo-6-(4-methylphenyl)-6-oxohexanoate?
The InChIKey is WDDBCQMOBXORRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10-6-8-11(9-7-10)13(17)5-3-4-12(16-15)14(18)19-2/h6-9H,3-5H2,1-2H3.
What are the key properties of methyl 2-diazo-6-(4-methylphenyl)-6-oxohexanoate?
methyl 2-diazo-6-(4-methylphenyl)-6-oxohexanoate has a molecular weight of 260.29 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diazo-6-(4-methylphenyl)-6-oxohexanoate is sourced from PubChem (CID 164687379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).