methyl 2-diazo-2-(3-fluorophenyl)acetate

C9H7FN2O2 — CID 137292069

IUPACmethyl 2-diazo-2-(3-fluorophenyl)acetate
SMILESCOC(=O)C(=[N+]=[N-])c1cccc(F)c1
InChIInChI=1S/C9H7FN2O2/c1-14-9(13)8(12-11)6-3-2-4-7(10)5-6/h2-5H,1H3
InChIKeyBKRQYGOOYGICJZ-UHFFFAOYSA-N
MW194.16 g/mol
LogP1.02
Rot. Bonds2

About methyl 2-diazo-2-(3-fluorophenyl)acetate

methyl 2-diazo-2-(3-fluorophenyl)acetate (PubChem CID 137292069) has the molecular formula C9H7FN2O2 and a molecular weight of 194.16 g/mol. Its IUPAC name is methyl 2-diazo-2-(3-fluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-diazo-2-(3-fluorophenyl)acetate
PubChem CID137292069
Molecular FormulaC9H7FN2O2
Molecular Weight194.16 g/mol
Exact Mass194.05
IUPAC Namemethyl 2-diazo-2-(3-fluorophenyl)acetate
SMILESCOC(=O)C(=[N+]=[N-])c1cccc(F)c1
InChIInChI=1S/C9H7FN2O2/c1-14-9(13)8(12-11)6-3-2-4-7(10)5-6/h2-5H,1H3
InChIKeyBKRQYGOOYGICJZ-UHFFFAOYSA-N
XLogP1.02
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-2-(3-fluorophenyl)acetate?
The IUPAC name of methyl 2-diazo-2-(3-fluorophenyl)acetate (CID 137292069) is methyl 2-diazo-2-(3-fluorophenyl)acetate.
What is the SMILES notation for methyl 2-diazo-2-(3-fluorophenyl)acetate?
The canonical SMILES for methyl 2-diazo-2-(3-fluorophenyl)acetate is COC(=O)C(=[N+]=[N-])c1cccc(F)c1.
What is the InChIKey of methyl 2-diazo-2-(3-fluorophenyl)acetate?
The InChIKey is BKRQYGOOYGICJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O2/c1-14-9(13)8(12-11)6-3-2-4-7(10)5-6/h2-5H,1H3.
What are the key properties of methyl 2-diazo-2-(3-fluorophenyl)acetate?
methyl 2-diazo-2-(3-fluorophenyl)acetate has a molecular weight of 194.16 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diazo-2-(3-fluorophenyl)acetate is sourced from PubChem (CID 137292069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).