5-bromo-1-fluoro-3-isocyano-2-methylbenzene

C8H5BrFN — CID 58516364

IUPAC5-bromo-1-fluoro-3-isocyano-2-methylbenzene
SMILES[C-]#[N+]c1cc(Br)cc(F)c1C
InChIInChI=1S/C8H5BrFN/c1-5-7(10)3-6(9)4-8(5)11-2/h3-4H,1H3
InChIKeySEDFELBIJGDUCP-UHFFFAOYSA-N
MW214.04 g/mol
LogP3.45
Rot. Bonds

About 5-bromo-1-fluoro-3-isocyano-2-methylbenzene

5-bromo-1-fluoro-3-isocyano-2-methylbenzene (PubChem CID 58516364) has the molecular formula C8H5BrFN and a molecular weight of 214.04 g/mol. Its IUPAC name is 5-bromo-1-fluoro-3-isocyano-2-methylbenzene.

Molecular Properties

Compound Name5-bromo-1-fluoro-3-isocyano-2-methylbenzene
PubChem CID58516364
Molecular FormulaC8H5BrFN
Molecular Weight214.04 g/mol
Exact Mass212.96
IUPAC Name5-bromo-1-fluoro-3-isocyano-2-methylbenzene
SMILES[C-]#[N+]c1cc(Br)cc(F)c1C
InChIInChI=1S/C8H5BrFN/c1-5-7(10)3-6(9)4-8(5)11-2/h3-4H,1H3
InChIKeySEDFELBIJGDUCP-UHFFFAOYSA-N
XLogP3.45
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.04
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 5-bromo-1-fluoro-3-isocyano-2-methylbenzene?
The IUPAC name of 5-bromo-1-fluoro-3-isocyano-2-methylbenzene (CID 58516364) is 5-bromo-1-fluoro-3-isocyano-2-methylbenzene.
What is the SMILES notation for 5-bromo-1-fluoro-3-isocyano-2-methylbenzene?
The canonical SMILES for 5-bromo-1-fluoro-3-isocyano-2-methylbenzene is [C-]#[N+]c1cc(Br)cc(F)c1C.
What is the InChIKey of 5-bromo-1-fluoro-3-isocyano-2-methylbenzene?
The InChIKey is SEDFELBIJGDUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFN/c1-5-7(10)3-6(9)4-8(5)11-2/h3-4H,1H3.
What are the key properties of 5-bromo-1-fluoro-3-isocyano-2-methylbenzene?
5-bromo-1-fluoro-3-isocyano-2-methylbenzene has a molecular weight of 214.04 g/mol, XLogP of 3.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-fluoro-3-isocyano-2-methylbenzene is sourced from PubChem (CID 58516364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).