1-bromo-2-(isocyanomethyl)benzene

C8H6BrN — CID 4546115

IUPAC1-bromo-2-(isocyanomethyl)benzene
SMILES[C-]#[N+]Cc1ccccc1Br
InChIInChI=1S/C8H6BrN/c1-10-6-7-4-2-3-5-8(7)9/h2-5H,6H2
InChIKeyUSLJFUOADFXCOS-UHFFFAOYSA-N
MW196.05 g/mol
LogP2.87
Rot. Bonds1

About 1-bromo-2-(isocyanomethyl)benzene

1-bromo-2-(isocyanomethyl)benzene (PubChem CID 4546115) has the molecular formula C8H6BrN and a molecular weight of 196.05 g/mol. Its IUPAC name is 1-bromo-2-(isocyanomethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-(isocyanomethyl)benzene
PubChem CID4546115
Molecular FormulaC8H6BrN
Molecular Weight196.05 g/mol
Exact Mass194.97
IUPAC Name1-bromo-2-(isocyanomethyl)benzene
SMILES[C-]#[N+]Cc1ccccc1Br
InChIInChI=1S/C8H6BrN/c1-10-6-7-4-2-3-5-8(7)9/h2-5H,6H2
InChIKeyUSLJFUOADFXCOS-UHFFFAOYSA-N
XLogP2.87
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.05
LogP ≤ 52.87
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-(isocyanomethyl)benzene?
The IUPAC name of 1-bromo-2-(isocyanomethyl)benzene (CID 4546115) is 1-bromo-2-(isocyanomethyl)benzene.
What is the SMILES notation for 1-bromo-2-(isocyanomethyl)benzene?
The canonical SMILES for 1-bromo-2-(isocyanomethyl)benzene is [C-]#[N+]Cc1ccccc1Br.
What is the InChIKey of 1-bromo-2-(isocyanomethyl)benzene?
The InChIKey is USLJFUOADFXCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN/c1-10-6-7-4-2-3-5-8(7)9/h2-5H,6H2.
What are the key properties of 1-bromo-2-(isocyanomethyl)benzene?
1-bromo-2-(isocyanomethyl)benzene has a molecular weight of 196.05 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(isocyanomethyl)benzene is sourced from PubChem (CID 4546115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).