(3S)-4-bromo-3-methylbutanenitrile

C5H8BrN — CID 14216279

IUPAC(3S)-4-bromo-3-methylbutanenitrile
SMILESC[C@H](CBr)CC#N
InChIInChI=1S/C5H8BrN/c1-5(4-6)2-3-7/h5H,2,4H2,1H3/t5-/m0/s1
InChIKeyGUXWGZZYIUEVRJ-YFKPBYRVSA-N
MW162.03 g/mol
LogP1.93
Rot. Bonds2

About (3S)-4-bromo-3-methylbutanenitrile

(3S)-4-bromo-3-methylbutanenitrile (PubChem CID 14216279) has the molecular formula C5H8BrN and a molecular weight of 162.03 g/mol. Its IUPAC name is (3S)-4-bromo-3-methylbutanenitrile.

Molecular Properties

Compound Name(3S)-4-bromo-3-methylbutanenitrile
PubChem CID14216279
Molecular FormulaC5H8BrN
Molecular Weight162.03 g/mol
Exact Mass160.98
IUPAC Name(3S)-4-bromo-3-methylbutanenitrile
SMILESC[C@H](CBr)CC#N
InChIInChI=1S/C5H8BrN/c1-5(4-6)2-3-7/h5H,2,4H2,1H3/t5-/m0/s1
InChIKeyGUXWGZZYIUEVRJ-YFKPBYRVSA-N
XLogP1.93
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.03
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-bromo-3-methylbutanenitrile?
The IUPAC name of (3S)-4-bromo-3-methylbutanenitrile (CID 14216279) is (3S)-4-bromo-3-methylbutanenitrile.
What is the SMILES notation for (3S)-4-bromo-3-methylbutanenitrile?
The canonical SMILES for (3S)-4-bromo-3-methylbutanenitrile is C[C@H](CBr)CC#N.
What is the InChIKey of (3S)-4-bromo-3-methylbutanenitrile?
The InChIKey is GUXWGZZYIUEVRJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H8BrN/c1-5(4-6)2-3-7/h5H,2,4H2,1H3/t5-/m0/s1.
What are the key properties of (3S)-4-bromo-3-methylbutanenitrile?
(3S)-4-bromo-3-methylbutanenitrile has a molecular weight of 162.03 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-bromo-3-methylbutanenitrile is sourced from PubChem (CID 14216279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).