methyl 2-diazo-6-naphthalen-2-yl-6-oxohexanoate

C17H16N2O3 — CID 164687198

IUPACmethyl 2-diazo-6-naphthalen-2-yl-6-oxohexanoate
SMILESCOC(=O)C(CCCC(=O)c1ccc2ccccc2c1)=[N+]=[N-]
InChIInChI=1S/C17H16N2O3/c1-22-17(21)15(19-18)7-4-8-16(20)14-10-9-12-5-2-3-6-13(12)11-14/h2-3,5-6,9-11H,4,7-8H2,1H3
InChIKeyYSJVHGKVZHPJOR-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.04
Rot. Bonds6

About methyl 2-diazo-6-naphthalen-2-yl-6-oxohexanoate

methyl 2-diazo-6-naphthalen-2-yl-6-oxohexanoate (PubChem CID 164687198) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is methyl 2-diazo-6-naphthalen-2-yl-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 2-diazo-6-naphthalen-2-yl-6-oxohexanoate
PubChem CID164687198
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Namemethyl 2-diazo-6-naphthalen-2-yl-6-oxohexanoate
SMILESCOC(=O)C(CCCC(=O)c1ccc2ccccc2c1)=[N+]=[N-]
InChIInChI=1S/C17H16N2O3/c1-22-17(21)15(19-18)7-4-8-16(20)14-10-9-12-5-2-3-6-13(12)11-14/h2-3,5-6,9-11H,4,7-8H2,1H3
InChIKeyYSJVHGKVZHPJOR-UHFFFAOYSA-N
XLogP3.04
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.04
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-naphthalen-2-yl-6-oxohexanoate?
The IUPAC name of methyl 2-diazo-6-naphthalen-2-yl-6-oxohexanoate (CID 164687198) is methyl 2-diazo-6-naphthalen-2-yl-6-oxohexanoate.
What is the SMILES notation for methyl 2-diazo-6-naphthalen-2-yl-6-oxohexanoate?
The canonical SMILES for methyl 2-diazo-6-naphthalen-2-yl-6-oxohexanoate is COC(=O)C(CCCC(=O)c1ccc2ccccc2c1)=[N+]=[N-].
What is the InChIKey of methyl 2-diazo-6-naphthalen-2-yl-6-oxohexanoate?
The InChIKey is YSJVHGKVZHPJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-22-17(21)15(19-18)7-4-8-16(20)14-10-9-12-5-2-3-6-13(12)11-14/h2-3,5-6,9-11H,4,7-8H2,1H3.
What are the key properties of methyl 2-diazo-6-naphthalen-2-yl-6-oxohexanoate?
methyl 2-diazo-6-naphthalen-2-yl-6-oxohexanoate has a molecular weight of 296.33 g/mol, XLogP of 3.04, 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-naphthalen-2-yl-6-oxohexanoate is sourced from PubChem (CID 164687198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).