methyl 4-bromo-2-fluoro-6-(2-fluoro-1-isocyanocyclopropyl)benzoate

C12H8BrF2NO2 — CID 170542121

IUPACmethyl 4-bromo-2-fluoro-6-(2-fluoro-1-isocyanocyclopropyl)benzoate
SMILES[C-]#[N+]C1(c2cc(Br)cc(F)c2C(=O)OC)CC1F
InChIInChI=1S/C12H8BrF2NO2/c1-16-12(5-9(12)15)7-3-6(13)4-8(14)10(7)11(17)18-2/h3-4,9H,5H2,2H3
InChIKeyKBKKWELFWYIYLW-UHFFFAOYSA-N
MW316.10 g/mol
LogP3.23
Rot. Bonds2

About methyl 4-bromo-2-fluoro-6-(2-fluoro-1-isocyanocyclopropyl)benzoate

methyl 4-bromo-2-fluoro-6-(2-fluoro-1-isocyanocyclopropyl)benzoate (PubChem CID 170542121) has the molecular formula C12H8BrF2NO2 and a molecular weight of 316.10 g/mol. Its IUPAC name is methyl 4-bromo-2-fluoro-6-(2-fluoro-1-isocyanocyclopropyl)benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-fluoro-6-(2-fluoro-1-isocyanocyclopropyl)benzoate
PubChem CID170542121
Molecular FormulaC12H8BrF2NO2
Molecular Weight316.10 g/mol
Exact Mass314.97
IUPAC Namemethyl 4-bromo-2-fluoro-6-(2-fluoro-1-isocyanocyclopropyl)benzoate
SMILES[C-]#[N+]C1(c2cc(Br)cc(F)c2C(=O)OC)CC1F
InChIInChI=1S/C12H8BrF2NO2/c1-16-12(5-9(12)15)7-3-6(13)4-8(14)10(7)11(17)18-2/h3-4,9H,5H2,2H3
InChIKeyKBKKWELFWYIYLW-UHFFFAOYSA-N
XLogP3.23
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.10
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-fluoro-6-(2-fluoro-1-isocyanocyclopropyl)benzoate?
The IUPAC name of methyl 4-bromo-2-fluoro-6-(2-fluoro-1-isocyanocyclopropyl)benzoate (CID 170542121) is methyl 4-bromo-2-fluoro-6-(2-fluoro-1-isocyanocyclopropyl)benzoate.
What is the SMILES notation for methyl 4-bromo-2-fluoro-6-(2-fluoro-1-isocyanocyclopropyl)benzoate?
The canonical SMILES for methyl 4-bromo-2-fluoro-6-(2-fluoro-1-isocyanocyclopropyl)benzoate is [C-]#[N+]C1(c2cc(Br)cc(F)c2C(=O)OC)CC1F.
What is the InChIKey of methyl 4-bromo-2-fluoro-6-(2-fluoro-1-isocyanocyclopropyl)benzoate?
The InChIKey is KBKKWELFWYIYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2NO2/c1-16-12(5-9(12)15)7-3-6(13)4-8(14)10(7)11(17)18-2/h3-4,9H,5H2,2H3.
What are the key properties of methyl 4-bromo-2-fluoro-6-(2-fluoro-1-isocyanocyclopropyl)benzoate?
methyl 4-bromo-2-fluoro-6-(2-fluoro-1-isocyanocyclopropyl)benzoate has a molecular weight of 316.10 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-fluoro-6-(2-fluoro-1-isocyanocyclopropyl)benzoate is sourced from PubChem (CID 170542121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).