1-bromo-2-(2-isocyanoethyl)benzene

C9H8BrN — CID 83485912

IUPAC1-bromo-2-(2-isocyanoethyl)benzene
SMILES[C-]#[N+]CCc1ccccc1Br
InChIInChI=1S/C9H8BrN/c1-11-7-6-8-4-2-3-5-9(8)10/h2-5H,6-7H2
InChIKeyHJMOZCKZJGLQEV-UHFFFAOYSA-N
MW210.07 g/mol
LogP2.91
Rot. Bonds2

About 1-bromo-2-(2-isocyanoethyl)benzene

1-bromo-2-(2-isocyanoethyl)benzene (PubChem CID 83485912) has the molecular formula C9H8BrN and a molecular weight of 210.07 g/mol. Its IUPAC name is 1-bromo-2-(2-isocyanoethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-(2-isocyanoethyl)benzene
PubChem CID83485912
Molecular FormulaC9H8BrN
Molecular Weight210.07 g/mol
Exact Mass208.98
IUPAC Name1-bromo-2-(2-isocyanoethyl)benzene
SMILES[C-]#[N+]CCc1ccccc1Br
InChIInChI=1S/C9H8BrN/c1-11-7-6-8-4-2-3-5-9(8)10/h2-5H,6-7H2
InChIKeyHJMOZCKZJGLQEV-UHFFFAOYSA-N
XLogP2.91
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.07
LogP ≤ 52.91
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-(2-isocyanoethyl)benzene?
The IUPAC name of 1-bromo-2-(2-isocyanoethyl)benzene (CID 83485912) is 1-bromo-2-(2-isocyanoethyl)benzene.
What is the SMILES notation for 1-bromo-2-(2-isocyanoethyl)benzene?
The canonical SMILES for 1-bromo-2-(2-isocyanoethyl)benzene is [C-]#[N+]CCc1ccccc1Br.
What is the InChIKey of 1-bromo-2-(2-isocyanoethyl)benzene?
The InChIKey is HJMOZCKZJGLQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN/c1-11-7-6-8-4-2-3-5-9(8)10/h2-5H,6-7H2.
What are the key properties of 1-bromo-2-(2-isocyanoethyl)benzene?
1-bromo-2-(2-isocyanoethyl)benzene has a molecular weight of 210.07 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(2-isocyanoethyl)benzene is sourced from PubChem (CID 83485912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).