methyl 2-(3-bromo-4-fluorophenyl)-2-diazoacetate

C9H6BrFN2O2 — CID 176522392

IUPACmethyl 2-(3-bromo-4-fluorophenyl)-2-diazoacetate
SMILESCOC(=O)C(=[N+]=[N-])c1ccc(F)c(Br)c1
InChIInChI=1S/C9H6BrFN2O2/c1-15-9(14)8(13-12)5-2-3-7(11)6(10)4-5/h2-4H,1H3
InChIKeyHLWNZSVVFYUEPL-UHFFFAOYSA-N
MW273.06 g/mol
LogP1.78
Rot. Bonds2

About methyl 2-(3-bromo-4-fluorophenyl)-2-diazoacetate

methyl 2-(3-bromo-4-fluorophenyl)-2-diazoacetate (PubChem CID 176522392) has the molecular formula C9H6BrFN2O2 and a molecular weight of 273.06 g/mol. Its IUPAC name is methyl 2-(3-bromo-4-fluorophenyl)-2-diazoacetate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-4-fluorophenyl)-2-diazoacetate
PubChem CID176522392
Molecular FormulaC9H6BrFN2O2
Molecular Weight273.06 g/mol
Exact Mass271.96
IUPAC Namemethyl 2-(3-bromo-4-fluorophenyl)-2-diazoacetate
SMILESCOC(=O)C(=[N+]=[N-])c1ccc(F)c(Br)c1
InChIInChI=1S/C9H6BrFN2O2/c1-15-9(14)8(13-12)5-2-3-7(11)6(10)4-5/h2-4H,1H3
InChIKeyHLWNZSVVFYUEPL-UHFFFAOYSA-N
XLogP1.78
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.06
LogP ≤ 51.78
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-(3-bromo-4-fluorophenyl)-2-diazoacetate?
The IUPAC name of methyl 2-(3-bromo-4-fluorophenyl)-2-diazoacetate (CID 176522392) is methyl 2-(3-bromo-4-fluorophenyl)-2-diazoacetate.
What is the SMILES notation for methyl 2-(3-bromo-4-fluorophenyl)-2-diazoacetate?
The canonical SMILES for methyl 2-(3-bromo-4-fluorophenyl)-2-diazoacetate is COC(=O)C(=[N+]=[N-])c1ccc(F)c(Br)c1.
What is the InChIKey of methyl 2-(3-bromo-4-fluorophenyl)-2-diazoacetate?
The InChIKey is HLWNZSVVFYUEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFN2O2/c1-15-9(14)8(13-12)5-2-3-7(11)6(10)4-5/h2-4H,1H3.
What are the key properties of methyl 2-(3-bromo-4-fluorophenyl)-2-diazoacetate?
methyl 2-(3-bromo-4-fluorophenyl)-2-diazoacetate has a molecular weight of 273.06 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-4-fluorophenyl)-2-diazoacetate is sourced from PubChem (CID 176522392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).