1-bromo-2-chloro-5-isocyano-4-methylbenzene

C8H5BrClN — CID 167421152

IUPAC1-bromo-2-chloro-5-isocyano-4-methylbenzene
SMILES[C-]#[N+]c1cc(Br)c(Cl)cc1C
InChIInChI=1S/C8H5BrClN/c1-5-3-7(10)6(9)4-8(5)11-2/h3-4H,1H3
InChIKeyXLDRVEQFYSSVNT-UHFFFAOYSA-N
MW230.49 g/mol
LogP3.96
Rot. Bonds

About 1-bromo-2-chloro-5-isocyano-4-methylbenzene

1-bromo-2-chloro-5-isocyano-4-methylbenzene (PubChem CID 167421152) has the molecular formula C8H5BrClN and a molecular weight of 230.49 g/mol. Its IUPAC name is 1-bromo-2-chloro-5-isocyano-4-methylbenzene.

Molecular Properties

Compound Name1-bromo-2-chloro-5-isocyano-4-methylbenzene
PubChem CID167421152
Molecular FormulaC8H5BrClN
Molecular Weight230.49 g/mol
Exact Mass228.93
IUPAC Name1-bromo-2-chloro-5-isocyano-4-methylbenzene
SMILES[C-]#[N+]c1cc(Br)c(Cl)cc1C
InChIInChI=1S/C8H5BrClN/c1-5-3-7(10)6(9)4-8(5)11-2/h3-4H,1H3
InChIKeyXLDRVEQFYSSVNT-UHFFFAOYSA-N
XLogP3.96
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.49
LogP ≤ 53.96
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 1-bromo-2-chloro-5-isocyano-4-methylbenzene?
The IUPAC name of 1-bromo-2-chloro-5-isocyano-4-methylbenzene (CID 167421152) is 1-bromo-2-chloro-5-isocyano-4-methylbenzene.
What is the SMILES notation for 1-bromo-2-chloro-5-isocyano-4-methylbenzene?
The canonical SMILES for 1-bromo-2-chloro-5-isocyano-4-methylbenzene is [C-]#[N+]c1cc(Br)c(Cl)cc1C.
What is the InChIKey of 1-bromo-2-chloro-5-isocyano-4-methylbenzene?
The InChIKey is XLDRVEQFYSSVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClN/c1-5-3-7(10)6(9)4-8(5)11-2/h3-4H,1H3.
What are the key properties of 1-bromo-2-chloro-5-isocyano-4-methylbenzene?
1-bromo-2-chloro-5-isocyano-4-methylbenzene has a molecular weight of 230.49 g/mol, XLogP of 3.96, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-chloro-5-isocyano-4-methylbenzene is sourced from PubChem (CID 167421152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).