5-bromo-2-isocyano-1,3-dimethylbenzene

C9H8BrN — CID 53429695

IUPAC5-bromo-2-isocyano-1,3-dimethylbenzene
SMILES[C-]#[N+]c1c(C)cc(Br)cc1C
InChIInChI=1S/C9H8BrN/c1-6-4-8(10)5-7(2)9(6)11-3/h4-5H,1-2H3
InChIKeyCFLAYDRXLUUULR-UHFFFAOYSA-N
MW210.07 g/mol
LogP3.62
Rot. Bonds

About 5-bromo-2-isocyano-1,3-dimethylbenzene

5-bromo-2-isocyano-1,3-dimethylbenzene (PubChem CID 53429695) has the molecular formula C9H8BrN and a molecular weight of 210.07 g/mol. Its IUPAC name is 5-bromo-2-isocyano-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-bromo-2-isocyano-1,3-dimethylbenzene
PubChem CID53429695
Molecular FormulaC9H8BrN
Molecular Weight210.07 g/mol
Exact Mass208.98
IUPAC Name5-bromo-2-isocyano-1,3-dimethylbenzene
SMILES[C-]#[N+]c1c(C)cc(Br)cc1C
InChIInChI=1S/C9H8BrN/c1-6-4-8(10)5-7(2)9(6)11-3/h4-5H,1-2H3
InChIKeyCFLAYDRXLUUULR-UHFFFAOYSA-N
XLogP3.62
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.07
LogP ≤ 53.62
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-2-isocyano-1,3-dimethylbenzene?
The IUPAC name of 5-bromo-2-isocyano-1,3-dimethylbenzene (CID 53429695) is 5-bromo-2-isocyano-1,3-dimethylbenzene.
What is the SMILES notation for 5-bromo-2-isocyano-1,3-dimethylbenzene?
The canonical SMILES for 5-bromo-2-isocyano-1,3-dimethylbenzene is [C-]#[N+]c1c(C)cc(Br)cc1C.
What is the InChIKey of 5-bromo-2-isocyano-1,3-dimethylbenzene?
The InChIKey is CFLAYDRXLUUULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN/c1-6-4-8(10)5-7(2)9(6)11-3/h4-5H,1-2H3.
What are the key properties of 5-bromo-2-isocyano-1,3-dimethylbenzene?
5-bromo-2-isocyano-1,3-dimethylbenzene has a molecular weight of 210.07 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-isocyano-1,3-dimethylbenzene is sourced from PubChem (CID 53429695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).