2-bromo-2-(bromomethyl)-3-hydroxy-4,4-dimethylpentanenitrile

C8H13Br2NO — CID 14823927

IUPAC2-bromo-2-(bromomethyl)-3-hydroxy-4,4-dimethylpentanenitrile
SMILESCC(C)(C)C(O)C(Br)(C#N)CBr
InChIInChI=1S/C8H13Br2NO/c1-7(2,3)6(12)8(10,4-9)5-11/h6,12H,4H2,1-3H3
InChIKeyMSXKCHIVIYKRCT-UHFFFAOYSA-N
MW299.01 g/mol
LogP2.45
Rot. Bonds2

About 2-bromo-2-(bromomethyl)-3-hydroxy-4,4-dimethylpentanenitrile

2-bromo-2-(bromomethyl)-3-hydroxy-4,4-dimethylpentanenitrile (PubChem CID 14823927) has the molecular formula C8H13Br2NO and a molecular weight of 299.01 g/mol. Its IUPAC name is 2-bromo-2-(bromomethyl)-3-hydroxy-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name2-bromo-2-(bromomethyl)-3-hydroxy-4,4-dimethylpentanenitrile
PubChem CID14823927
Molecular FormulaC8H13Br2NO
Molecular Weight299.01 g/mol
Exact Mass296.94
IUPAC Name2-bromo-2-(bromomethyl)-3-hydroxy-4,4-dimethylpentanenitrile
SMILESCC(C)(C)C(O)C(Br)(C#N)CBr
InChIInChI=1S/C8H13Br2NO/c1-7(2,3)6(12)8(10,4-9)5-11/h6,12H,4H2,1-3H3
InChIKeyMSXKCHIVIYKRCT-UHFFFAOYSA-N
XLogP2.45
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.01
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-hydroxy-2-methylpropanenitrile
CID 164588960
(3S)-3-hydroxy-4,4-dimethylpentanenitrile
CID 93234122
2,2-dimethylbutanenitrile;ethane
CID 144998313
4-hydroxy-5,5-dimethylhexanenitrile
CID 10654308
1,2-dibromo-2,5-dimethylhex-5-en-3-ol
CID 18921014
(3S)-2,2,4,4-tetramethylpentane-1,3-diol
CID 59590927
1,2-dibromo-2-methylpropane;1,1,1-tribromo-2,2-dimethylpropane
CID 158802625
4-chloro-3-hydroxy-2,2-dimethylbutanenitrile
CID 142227153
(2S)-4-hydroxy-2-methyl-2-propan-2-ylpentanenitrile
CID 130978536
2,3-dibromo-2-methylpropanenitrile;2,3,3-trichloro-2-(chloromethyl)propanenitrile
CID 175198471
(2S,4S)-4-hydroxy-2-[(1R)-1-hydroxy-2-methylpropyl]-2,5,5-trimethylhexanenitrile
CID 139038009
(3S)-3-hydroxy-2,2,5,5-tetramethylhexanedinitrile
CID 166777724

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(bromomethyl)-3-hydroxy-4,4-dimethylpentanenitrile?
The IUPAC name of 2-bromo-2-(bromomethyl)-3-hydroxy-4,4-dimethylpentanenitrile (CID 14823927) is 2-bromo-2-(bromomethyl)-3-hydroxy-4,4-dimethylpentanenitrile.
What is the SMILES notation for 2-bromo-2-(bromomethyl)-3-hydroxy-4,4-dimethylpentanenitrile?
The canonical SMILES for 2-bromo-2-(bromomethyl)-3-hydroxy-4,4-dimethylpentanenitrile is CC(C)(C)C(O)C(Br)(C#N)CBr.
What is the InChIKey of 2-bromo-2-(bromomethyl)-3-hydroxy-4,4-dimethylpentanenitrile?
The InChIKey is MSXKCHIVIYKRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Br2NO/c1-7(2,3)6(12)8(10,4-9)5-11/h6,12H,4H2,1-3H3.
What are the key properties of 2-bromo-2-(bromomethyl)-3-hydroxy-4,4-dimethylpentanenitrile?
2-bromo-2-(bromomethyl)-3-hydroxy-4,4-dimethylpentanenitrile has a molecular weight of 299.01 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(bromomethyl)-3-hydroxy-4,4-dimethylpentanenitrile is sourced from PubChem (CID 14823927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).