methyl 2-diazo-6-oxo-6-phenylhexanoate

C13H14N2O3 — CID 164687261

IUPACmethyl 2-diazo-6-oxo-6-phenylhexanoate
SMILESCOC(=O)C(CCCC(=O)c1ccccc1)=[N+]=[N-]
InChIInChI=1S/C13H14N2O3/c1-18-13(17)11(15-14)8-5-9-12(16)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChIKeyMWKJGRXYLIKFIA-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.88
Rot. Bonds6

About methyl 2-diazo-6-oxo-6-phenylhexanoate

methyl 2-diazo-6-oxo-6-phenylhexanoate (PubChem CID 164687261) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl 2-diazo-6-oxo-6-phenylhexanoate.

Molecular Properties

Compound Namemethyl 2-diazo-6-oxo-6-phenylhexanoate
PubChem CID164687261
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namemethyl 2-diazo-6-oxo-6-phenylhexanoate
SMILESCOC(=O)C(CCCC(=O)c1ccccc1)=[N+]=[N-]
InChIInChI=1S/C13H14N2O3/c1-18-13(17)11(15-14)8-5-9-12(16)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChIKeyMWKJGRXYLIKFIA-UHFFFAOYSA-N
XLogP1.88
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.88
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'}

Analyze methyl 2-diazo-6-oxo-6-phenylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-diazo-6-oxo-6-phenylhexanoate?
The IUPAC name of methyl 2-diazo-6-oxo-6-phenylhexanoate (CID 164687261) is methyl 2-diazo-6-oxo-6-phenylhexanoate.
What is the SMILES notation for methyl 2-diazo-6-oxo-6-phenylhexanoate?
The canonical SMILES for methyl 2-diazo-6-oxo-6-phenylhexanoate is COC(=O)C(CCCC(=O)c1ccccc1)=[N+]=[N-].
What is the InChIKey of methyl 2-diazo-6-oxo-6-phenylhexanoate?
The InChIKey is MWKJGRXYLIKFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-18-13(17)11(15-14)8-5-9-12(16)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3.
What are the key properties of methyl 2-diazo-6-oxo-6-phenylhexanoate?
methyl 2-diazo-6-oxo-6-phenylhexanoate has a molecular weight of 246.27 g/mol, XLogP of 1.88, 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-oxo-6-phenylhexanoate is sourced from PubChem (CID 164687261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).