1-bromo-2-isocyanobenzene

C7H4BrN — CID 2757127

IUPAC1-bromo-2-isocyanobenzene
SMILES[C-]#[N+]c1ccccc1Br
InChIInChI=1S/C7H4BrN/c1-9-7-5-3-2-4-6(7)8/h2-5H
InChIKeyFXDYPEVMVGKJNS-UHFFFAOYSA-N
MW182.02 g/mol
LogP3.00
Rot. Bonds

About 1-bromo-2-isocyanobenzene

1-bromo-2-isocyanobenzene (PubChem CID 2757127) has the molecular formula C7H4BrN and a molecular weight of 182.02 g/mol. Its IUPAC name is 1-bromo-2-isocyanobenzene.

Molecular Properties

Compound Name1-bromo-2-isocyanobenzene
PubChem CID2757127
Molecular FormulaC7H4BrN
Molecular Weight182.02 g/mol
Exact Mass180.95
IUPAC Name1-bromo-2-isocyanobenzene
SMILES[C-]#[N+]c1ccccc1Br
InChIInChI=1S/C7H4BrN/c1-9-7-5-3-2-4-6(7)8/h2-5H
InChIKeyFXDYPEVMVGKJNS-UHFFFAOYSA-N
XLogP3.00
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.02
LogP ≤ 53.00
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-isocyanobenzene?
The IUPAC name of 1-bromo-2-isocyanobenzene (CID 2757127) is 1-bromo-2-isocyanobenzene.
What is the SMILES notation for 1-bromo-2-isocyanobenzene?
The canonical SMILES for 1-bromo-2-isocyanobenzene is [C-]#[N+]c1ccccc1Br.
What is the InChIKey of 1-bromo-2-isocyanobenzene?
The InChIKey is FXDYPEVMVGKJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrN/c1-9-7-5-3-2-4-6(7)8/h2-5H.
What are the key properties of 1-bromo-2-isocyanobenzene?
1-bromo-2-isocyanobenzene has a molecular weight of 182.02 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-isocyanobenzene is sourced from PubChem (CID 2757127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).