4-bromo-1-(bromomethyl)-2-isocyanobenzene

C8H5Br2N — CID 164717115

IUPAC4-bromo-1-(bromomethyl)-2-isocyanobenzene
SMILES[C-]#[N+]c1cc(Br)ccc1CBr
InChIInChI=1S/C8H5Br2N/c1-11-8-4-7(10)3-2-6(8)5-9/h2-4H,5H2
InChIKeyXLRLGFOMBZLRID-UHFFFAOYSA-N
MW274.94 g/mol
LogP3.89
Rot. Bonds1

About 4-bromo-1-(bromomethyl)-2-isocyanobenzene

4-bromo-1-(bromomethyl)-2-isocyanobenzene (PubChem CID 164717115) has the molecular formula C8H5Br2N and a molecular weight of 274.94 g/mol. Its IUPAC name is 4-bromo-1-(bromomethyl)-2-isocyanobenzene.

Molecular Properties

Compound Name4-bromo-1-(bromomethyl)-2-isocyanobenzene
PubChem CID164717115
Molecular FormulaC8H5Br2N
Molecular Weight274.94 g/mol
Exact Mass272.88
IUPAC Name4-bromo-1-(bromomethyl)-2-isocyanobenzene
SMILES[C-]#[N+]c1cc(Br)ccc1CBr
InChIInChI=1S/C8H5Br2N/c1-11-8-4-7(10)3-2-6(8)5-9/h2-4H,5H2
InChIKeyXLRLGFOMBZLRID-UHFFFAOYSA-N
XLogP3.89
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.94
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromo-2-isocyanophenyl)methyl]pyrrolidine
CID 164717102
4-bromo-2-(bromomethyl)-1-(chloromethyl)benzene
CID 90107482
7-(bromomethyl)-4-isocyano-1-benzofuran
CID 177129154
4-bromo-2-isocyano-1-(2,2,2-trifluoroethoxy)benzene
CID 58516372
5-bromo-2-isocyanobenzonitrile
CID 84674771
4-bromo-1-isocyano-2-(trifluoromethyl)benzene
CID 66524052
4-bromo-1-(isocyanomethyl)-2-methylbenzene
CID 58764250
1-benzyl-4-bromo-2-(bromomethyl)benzene
CID 54290148
6-bromo-2-fluoro-3-isocyanonaphthalene
CID 170518314
6-bromo-3-isocyano-1H-indole
CID 59831783
5-bromo-3-isocyano-1-propan-2-ylindole
CID 177269308
4-bromo-1-[[[4-bromo-2-(bromomethyl)phenyl]-phenylmethoxy]-phenylmethyl]-2-(bromomethyl)benzene
CID 139712111

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(bromomethyl)-2-isocyanobenzene?
The IUPAC name of 4-bromo-1-(bromomethyl)-2-isocyanobenzene (CID 164717115) is 4-bromo-1-(bromomethyl)-2-isocyanobenzene.
What is the SMILES notation for 4-bromo-1-(bromomethyl)-2-isocyanobenzene?
The canonical SMILES for 4-bromo-1-(bromomethyl)-2-isocyanobenzene is [C-]#[N+]c1cc(Br)ccc1CBr.
What is the InChIKey of 4-bromo-1-(bromomethyl)-2-isocyanobenzene?
The InChIKey is XLRLGFOMBZLRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2N/c1-11-8-4-7(10)3-2-6(8)5-9/h2-4H,5H2.
What are the key properties of 4-bromo-1-(bromomethyl)-2-isocyanobenzene?
4-bromo-1-(bromomethyl)-2-isocyanobenzene has a molecular weight of 274.94 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(bromomethyl)-2-isocyanobenzene is sourced from PubChem (CID 164717115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).