3-(bromomethyl)furan-2-carbonitrile

C6H4BrNO — CID 15146341

IUPAC3-(bromomethyl)furan-2-carbonitrile
SMILESN#Cc1occc1CBr
InChIInChI=1S/C6H4BrNO/c7-3-5-1-2-9-6(5)4-8/h1-2H,3H2
InChIKeyDONQNUPEYKRNDJ-UHFFFAOYSA-N
MW186.01 g/mol
LogP2.05
Rot. Bonds1

About 3-(bromomethyl)furan-2-carbonitrile

3-(bromomethyl)furan-2-carbonitrile (PubChem CID 15146341) has the molecular formula C6H4BrNO and a molecular weight of 186.01 g/mol. Its IUPAC name is 3-(bromomethyl)furan-2-carbonitrile.

Molecular Properties

Compound Name3-(bromomethyl)furan-2-carbonitrile
PubChem CID15146341
Molecular FormulaC6H4BrNO
Molecular Weight186.01 g/mol
Exact Mass184.95
IUPAC Name3-(bromomethyl)furan-2-carbonitrile
SMILESN#Cc1occc1CBr
InChIInChI=1S/C6H4BrNO/c7-3-5-1-2-9-6(5)4-8/h1-2H,3H2
InChIKeyDONQNUPEYKRNDJ-UHFFFAOYSA-N
XLogP2.05
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.01
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)furan-2-carbonitrile?
The IUPAC name of 3-(bromomethyl)furan-2-carbonitrile (CID 15146341) is 3-(bromomethyl)furan-2-carbonitrile.
What is the SMILES notation for 3-(bromomethyl)furan-2-carbonitrile?
The canonical SMILES for 3-(bromomethyl)furan-2-carbonitrile is N#Cc1occc1CBr.
What is the InChIKey of 3-(bromomethyl)furan-2-carbonitrile?
The InChIKey is DONQNUPEYKRNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrNO/c7-3-5-1-2-9-6(5)4-8/h1-2H,3H2.
What are the key properties of 3-(bromomethyl)furan-2-carbonitrile?
3-(bromomethyl)furan-2-carbonitrile has a molecular weight of 186.01 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)furan-2-carbonitrile is sourced from PubChem (CID 15146341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).