3-bromo-3-ethyl-2-hydroxy-2-(hydroxymethyl)pentanenitrile

C8H14BrNO2 — CID 24976134

IUPAC3-bromo-3-ethyl-2-hydroxy-2-(hydroxymethyl)pentanenitrile
SMILESCCC(Br)(CC)C(O)(C#N)CO
InChIInChI=1S/C8H14BrNO2/c1-3-7(9,4-2)8(12,5-10)6-11/h11-12H,3-4,6H2,1-2H3
InChIKeyDGGGQTWXXFTAFZ-UHFFFAOYSA-N
MW236.11 g/mol
LogP1.19
Rot. Bonds4

About 3-bromo-3-ethyl-2-hydroxy-2-(hydroxymethyl)pentanenitrile

3-bromo-3-ethyl-2-hydroxy-2-(hydroxymethyl)pentanenitrile (PubChem CID 24976134) has the molecular formula C8H14BrNO2 and a molecular weight of 236.11 g/mol. Its IUPAC name is 3-bromo-3-ethyl-2-hydroxy-2-(hydroxymethyl)pentanenitrile.

Molecular Properties

Compound Name3-bromo-3-ethyl-2-hydroxy-2-(hydroxymethyl)pentanenitrile
PubChem CID24976134
Molecular FormulaC8H14BrNO2
Molecular Weight236.11 g/mol
Exact Mass235.02
IUPAC Name3-bromo-3-ethyl-2-hydroxy-2-(hydroxymethyl)pentanenitrile
SMILESCCC(Br)(CC)C(O)(C#N)CO
InChIInChI=1S/C8H14BrNO2/c1-3-7(9,4-2)8(12,5-10)6-11/h11-12H,3-4,6H2,1-2H3
InChIKeyDGGGQTWXXFTAFZ-UHFFFAOYSA-N
XLogP1.19
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.11
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxy-2-(trifluoromethyl)butanenitrile
CID 97290854
2-ethyl-2-(hydroxymethyl)pentanenitrile
CID 139697217
2-amino-2-(hydroxymethyl)butanenitrile
CID 122662800
2-(hydroxymethyl)-2-methoxybutanenitrile
CID 123789746
3-cyanopentan-3-ylphosphanium
CID 173400189
butane;2,2,2-tribromoethanol
CID 88597127
2-cyano-2-ethylbutanamide
CID 29227
3-(3-bromophenyl)-2-ethyl-3-hydroxy-2-methylbutanenitrile
CID 79130291
1,2,2-tribromobutane-1,1-diol
CID 118275929
ethene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 88683214
2-[(2-cyano-1-hydroxypentan-2-yl)diazenyl]-2-(hydroxymethyl)pentanenitrile
CID 22450834
2-bromo-2-ethylhexanenitrile
CID 83085484

Frequently Asked Questions

What is the IUPAC name of 3-bromo-3-ethyl-2-hydroxy-2-(hydroxymethyl)pentanenitrile?
The IUPAC name of 3-bromo-3-ethyl-2-hydroxy-2-(hydroxymethyl)pentanenitrile (CID 24976134) is 3-bromo-3-ethyl-2-hydroxy-2-(hydroxymethyl)pentanenitrile.
What is the SMILES notation for 3-bromo-3-ethyl-2-hydroxy-2-(hydroxymethyl)pentanenitrile?
The canonical SMILES for 3-bromo-3-ethyl-2-hydroxy-2-(hydroxymethyl)pentanenitrile is CCC(Br)(CC)C(O)(C#N)CO.
What is the InChIKey of 3-bromo-3-ethyl-2-hydroxy-2-(hydroxymethyl)pentanenitrile?
The InChIKey is DGGGQTWXXFTAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNO2/c1-3-7(9,4-2)8(12,5-10)6-11/h11-12H,3-4,6H2,1-2H3.
What are the key properties of 3-bromo-3-ethyl-2-hydroxy-2-(hydroxymethyl)pentanenitrile?
3-bromo-3-ethyl-2-hydroxy-2-(hydroxymethyl)pentanenitrile has a molecular weight of 236.11 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-ethyl-2-hydroxy-2-(hydroxymethyl)pentanenitrile is sourced from PubChem (CID 24976134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).