2-bromo-5-(isocyanomethyl)furan

C6H4BrNO — CID 83483133

IUPAC2-bromo-5-(isocyanomethyl)furan
SMILES[C-]#[N+]Cc1ccc(Br)o1
InChIInChI=1S/C6H4BrNO/c1-8-4-5-2-3-6(7)9-5/h2-3H,4H2
InChIKeyHHESDHRSJLNXCP-UHFFFAOYSA-N
MW186.01 g/mol
LogP2.46
Rot. Bonds1

About 2-bromo-5-(isocyanomethyl)furan

2-bromo-5-(isocyanomethyl)furan (PubChem CID 83483133) has the molecular formula C6H4BrNO and a molecular weight of 186.01 g/mol. Its IUPAC name is 2-bromo-5-(isocyanomethyl)furan.

Molecular Properties

Compound Name2-bromo-5-(isocyanomethyl)furan
PubChem CID83483133
Molecular FormulaC6H4BrNO
Molecular Weight186.01 g/mol
Exact Mass184.95
IUPAC Name2-bromo-5-(isocyanomethyl)furan
SMILES[C-]#[N+]Cc1ccc(Br)o1
InChIInChI=1S/C6H4BrNO/c1-8-4-5-2-3-6(7)9-5/h2-3H,4H2
InChIKeyHHESDHRSJLNXCP-UHFFFAOYSA-N
XLogP2.46
TPSA17.50 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.01
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-bromo-5-(isocyanomethyl)furan?
The IUPAC name of 2-bromo-5-(isocyanomethyl)furan (CID 83483133) is 2-bromo-5-(isocyanomethyl)furan.
What is the SMILES notation for 2-bromo-5-(isocyanomethyl)furan?
The canonical SMILES for 2-bromo-5-(isocyanomethyl)furan is [C-]#[N+]Cc1ccc(Br)o1.
What is the InChIKey of 2-bromo-5-(isocyanomethyl)furan?
The InChIKey is HHESDHRSJLNXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrNO/c1-8-4-5-2-3-6(7)9-5/h2-3H,4H2.
What are the key properties of 2-bromo-5-(isocyanomethyl)furan?
2-bromo-5-(isocyanomethyl)furan has a molecular weight of 186.01 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(isocyanomethyl)furan is sourced from PubChem (CID 83483133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).