methyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate

C10H7BrFNO2 — CID 170542093

IUPACmethyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate
SMILES[C-]#[N+]Cc1cc(Br)cc(F)c1C(=O)OC
InChIInChI=1S/C10H7BrFNO2/c1-13-5-6-3-7(11)4-8(12)9(6)10(14)15-2/h3-4H,5H2,2H3
InChIKeyNGLMKPAWIBGKQF-UHFFFAOYSA-N
MW272.07 g/mol
LogP2.79
Rot. Bonds2

About methyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate

methyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate (PubChem CID 170542093) has the molecular formula C10H7BrFNO2 and a molecular weight of 272.07 g/mol. Its IUPAC name is methyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate
PubChem CID170542093
Molecular FormulaC10H7BrFNO2
Molecular Weight272.07 g/mol
Exact Mass270.96
IUPAC Namemethyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate
SMILES[C-]#[N+]Cc1cc(Br)cc(F)c1C(=O)OC
InChIInChI=1S/C10H7BrFNO2/c1-13-5-6-3-7(11)4-8(12)9(6)10(14)15-2/h3-4H,5H2,2H3
InChIKeyNGLMKPAWIBGKQF-UHFFFAOYSA-N
XLogP2.79
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.07
LogP ≤ 52.79
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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Related Compounds

Methyl 4-bromo-2-fluoro-6-methylbenzoate
CID 71744219
Methyl 4-bromo-5-fluoro-2-methylbenzoate
CID 56965486
Methyl 4-bromo-2-(bromomethyl)-5-fluorobenzoate
CID 86722851
Benzoic acid, 5-bromo-2-(bromomethyl)-4-fluoro-, methyl ester
CID 135388200
Methyl 4-bromo-2-fluoro-6-(nitromethyl)benzoate
CID 57590089
Methyl 3-bromo-2-fluoro-6-methylbenzoate
CID 83409636
Methyl 5-bromo-4-fluoro-2-methylbenzoate
CID 86277434
5-Bromo-2-[fluoro(methoxy)methyl]benzamide
CID 90972533
4-Bromo-2-[fluoro(methoxy)methyl]benzamide
CID 91249938
Methyl 2-(aminomethyl)-4-bromo-6-fluorobenzoate
CID 92133052
Methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate
CID 92133056
Methyl 5-bromo-3-fluoro-2-methylbenzoate
CID 118991642

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate?
The IUPAC name of methyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate (CID 170542093) is methyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate.
What is the SMILES notation for methyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate?
The canonical SMILES for methyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate is [C-]#[N+]Cc1cc(Br)cc(F)c1C(=O)OC.
What is the InChIKey of methyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate?
The InChIKey is NGLMKPAWIBGKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFNO2/c1-13-5-6-3-7(11)4-8(12)9(6)10(14)15-2/h3-4H,5H2,2H3.
What are the key properties of methyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate?
methyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate has a molecular weight of 272.07 g/mol, XLogP of 2.79, 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-(isocyanomethyl)benzoate is sourced from PubChem (CID 170542093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).