2-[(5-bromofuran-3-yl)methyl-methylamino]acetonitrile

C8H9BrN2O — CID 130643808

IUPAC2-[(5-bromofuran-3-yl)methyl-methylamino]acetonitrile
SMILESCN(CC#N)Cc1coc(Br)c1
InChIInChI=1S/C8H9BrN2O/c1-11(3-2-10)5-7-4-8(9)12-6-7/h4,6H,3,5H2,1H3
InChIKeyUKCYPGQJPVRUFE-UHFFFAOYSA-N
MW229.08 g/mol
LogP2.00
Rot. Bonds3

About 2-[(5-bromofuran-3-yl)methyl-methylamino]acetonitrile

2-[(5-bromofuran-3-yl)methyl-methylamino]acetonitrile (PubChem CID 130643808) has the molecular formula C8H9BrN2O and a molecular weight of 229.08 g/mol. Its IUPAC name is 2-[(5-bromofuran-3-yl)methyl-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[(5-bromofuran-3-yl)methyl-methylamino]acetonitrile
PubChem CID130643808
Molecular FormulaC8H9BrN2O
Molecular Weight229.08 g/mol
Exact Mass227.99
IUPAC Name2-[(5-bromofuran-3-yl)methyl-methylamino]acetonitrile
SMILESCN(CC#N)Cc1coc(Br)c1
InChIInChI=1S/C8H9BrN2O/c1-11(3-2-10)5-7-4-8(9)12-6-7/h4,6H,3,5H2,1H3
InChIKeyUKCYPGQJPVRUFE-UHFFFAOYSA-N
XLogP2.00
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.08
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromofuran-3-yl)methyl-methylamino]acetonitrile?
The IUPAC name of 2-[(5-bromofuran-3-yl)methyl-methylamino]acetonitrile (CID 130643808) is 2-[(5-bromofuran-3-yl)methyl-methylamino]acetonitrile.
What is the SMILES notation for 2-[(5-bromofuran-3-yl)methyl-methylamino]acetonitrile?
The canonical SMILES for 2-[(5-bromofuran-3-yl)methyl-methylamino]acetonitrile is CN(CC#N)Cc1coc(Br)c1.
What is the InChIKey of 2-[(5-bromofuran-3-yl)methyl-methylamino]acetonitrile?
The InChIKey is UKCYPGQJPVRUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O/c1-11(3-2-10)5-7-4-8(9)12-6-7/h4,6H,3,5H2,1H3.
What are the key properties of 2-[(5-bromofuran-3-yl)methyl-methylamino]acetonitrile?
2-[(5-bromofuran-3-yl)methyl-methylamino]acetonitrile has a molecular weight of 229.08 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromofuran-3-yl)methyl-methylamino]acetonitrile is sourced from PubChem (CID 130643808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).