4-[(5-bromofuran-2-yl)methyl-methylamino]quinoline-2-carbonitrile

C16H12BrN3O — CID 133316212

IUPAC4-[(5-bromofuran-2-yl)methyl-methylamino]quinoline-2-carbonitrile
SMILESCN(Cc1ccc(Br)o1)c1cc(C#N)nc2ccccc12
InChIInChI=1S/C16H12BrN3O/c1-20(10-12-6-7-16(17)21-12)15-8-11(9-18)19-14-5-3-2-4-13(14)15/h2-8H,10H2,1H3
InChIKeyGIEGZNOTDMLCHW-UHFFFAOYSA-N
MW342.20 g/mol
LogP4.10
Rot. Bonds3

About 4-[(5-bromofuran-2-yl)methyl-methylamino]quinoline-2-carbonitrile

4-[(5-bromofuran-2-yl)methyl-methylamino]quinoline-2-carbonitrile (PubChem CID 133316212) has the molecular formula C16H12BrN3O and a molecular weight of 342.20 g/mol. Its IUPAC name is 4-[(5-bromofuran-2-yl)methyl-methylamino]quinoline-2-carbonitrile.

Molecular Properties

Compound Name4-[(5-bromofuran-2-yl)methyl-methylamino]quinoline-2-carbonitrile
PubChem CID133316212
Molecular FormulaC16H12BrN3O
Molecular Weight342.20 g/mol
Exact Mass341.02
IUPAC Name4-[(5-bromofuran-2-yl)methyl-methylamino]quinoline-2-carbonitrile
SMILESCN(Cc1ccc(Br)o1)c1cc(C#N)nc2ccccc12
InChIInChI=1S/C16H12BrN3O/c1-20(10-12-6-7-16(17)21-12)15-8-11(9-18)19-14-5-3-2-4-13(14)15/h2-8H,10H2,1H3
InChIKeyGIEGZNOTDMLCHW-UHFFFAOYSA-N
XLogP4.10
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromofuran-2-yl)methyl-methylamino]quinoline-2-carbonitrile?
The IUPAC name of 4-[(5-bromofuran-2-yl)methyl-methylamino]quinoline-2-carbonitrile (CID 133316212) is 4-[(5-bromofuran-2-yl)methyl-methylamino]quinoline-2-carbonitrile.
What is the SMILES notation for 4-[(5-bromofuran-2-yl)methyl-methylamino]quinoline-2-carbonitrile?
The canonical SMILES for 4-[(5-bromofuran-2-yl)methyl-methylamino]quinoline-2-carbonitrile is CN(Cc1ccc(Br)o1)c1cc(C#N)nc2ccccc12.
What is the InChIKey of 4-[(5-bromofuran-2-yl)methyl-methylamino]quinoline-2-carbonitrile?
The InChIKey is GIEGZNOTDMLCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O/c1-20(10-12-6-7-16(17)21-12)15-8-11(9-18)19-14-5-3-2-4-13(14)15/h2-8H,10H2,1H3.
What are the key properties of 4-[(5-bromofuran-2-yl)methyl-methylamino]quinoline-2-carbonitrile?
4-[(5-bromofuran-2-yl)methyl-methylamino]quinoline-2-carbonitrile has a molecular weight of 342.20 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromofuran-2-yl)methyl-methylamino]quinoline-2-carbonitrile is sourced from PubChem (CID 133316212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).