3-(3-bromofuran-2-yl)-3-hydroxy-2-methylpropanenitrile

C8H8BrNO2 — CID 106889617

IUPAC3-(3-bromofuran-2-yl)-3-hydroxy-2-methylpropanenitrile
SMILESCC(C#N)C(O)c1occc1Br
InChIInChI=1S/C8H8BrNO2/c1-5(4-10)7(11)8-6(9)2-3-12-8/h2-3,5,7,11H,1H3
InChIKeyYKATTZAUAHUASW-UHFFFAOYSA-N
MW230.06 g/mol
LogP2.24
Rot. Bonds2

About 3-(3-bromofuran-2-yl)-3-hydroxy-2-methylpropanenitrile

3-(3-bromofuran-2-yl)-3-hydroxy-2-methylpropanenitrile (PubChem CID 106889617) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is 3-(3-bromofuran-2-yl)-3-hydroxy-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(3-bromofuran-2-yl)-3-hydroxy-2-methylpropanenitrile
PubChem CID106889617
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Name3-(3-bromofuran-2-yl)-3-hydroxy-2-methylpropanenitrile
SMILESCC(C#N)C(O)c1occc1Br
InChIInChI=1S/C8H8BrNO2/c1-5(4-10)7(11)8-6(9)2-3-12-8/h2-3,5,7,11H,1H3
InChIKeyYKATTZAUAHUASW-UHFFFAOYSA-N
XLogP2.24
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromofuran-2-yl)-3-hydroxy-2-methylpropanenitrile?
The IUPAC name of 3-(3-bromofuran-2-yl)-3-hydroxy-2-methylpropanenitrile (CID 106889617) is 3-(3-bromofuran-2-yl)-3-hydroxy-2-methylpropanenitrile.
What is the SMILES notation for 3-(3-bromofuran-2-yl)-3-hydroxy-2-methylpropanenitrile?
The canonical SMILES for 3-(3-bromofuran-2-yl)-3-hydroxy-2-methylpropanenitrile is CC(C#N)C(O)c1occc1Br.
What is the InChIKey of 3-(3-bromofuran-2-yl)-3-hydroxy-2-methylpropanenitrile?
The InChIKey is YKATTZAUAHUASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c1-5(4-10)7(11)8-6(9)2-3-12-8/h2-3,5,7,11H,1H3.
What are the key properties of 3-(3-bromofuran-2-yl)-3-hydroxy-2-methylpropanenitrile?
3-(3-bromofuran-2-yl)-3-hydroxy-2-methylpropanenitrile has a molecular weight of 230.06 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromofuran-2-yl)-3-hydroxy-2-methylpropanenitrile is sourced from PubChem (CID 106889617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).