(5S)-5-bromo-4-methyl-2-propan-2-ylhexanenitrile

C10H18BrN — CID 166818389

IUPAC(5S)-5-bromo-4-methyl-2-propan-2-ylhexanenitrile
SMILESCC(C)C(C#N)CC(C)[C@H](C)Br
InChIInChI=1S/C10H18BrN/c1-7(2)10(6-12)5-8(3)9(4)11/h7-10H,5H2,1-4H3/t8?,9-,10?/m0/s1
InChIKeyVIAGZPLMOYRMTO-KYHHOPLUSA-N
MW232.16 g/mol
LogP3.59
Rot. Bonds4

About (5S)-5-bromo-4-methyl-2-propan-2-ylhexanenitrile

(5S)-5-bromo-4-methyl-2-propan-2-ylhexanenitrile (PubChem CID 166818389) has the molecular formula C10H18BrN and a molecular weight of 232.16 g/mol. Its IUPAC name is (5S)-5-bromo-4-methyl-2-propan-2-ylhexanenitrile.

Molecular Properties

Compound Name(5S)-5-bromo-4-methyl-2-propan-2-ylhexanenitrile
PubChem CID166818389
Molecular FormulaC10H18BrN
Molecular Weight232.16 g/mol
Exact Mass231.06
IUPAC Name(5S)-5-bromo-4-methyl-2-propan-2-ylhexanenitrile
SMILESCC(C)C(C#N)CC(C)[C@H](C)Br
InChIInChI=1S/C10H18BrN/c1-7(2)10(6-12)5-8(3)9(4)11/h7-10H,5H2,1-4H3/t8?,9-,10?/m0/s1
InChIKeyVIAGZPLMOYRMTO-KYHHOPLUSA-N
XLogP3.59
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-4-bromo-2-methylpentanenitrile
CID 124509329
(2S)-2,4-dimethylpentanenitrile
CID 121493485
2-(difluoromethyl)-4-methylpentanenitrile
CID 105429015
(2S,3R)-3-methyl-2-propylhexanenitrile
CID 89095709
(2S)-3-methyl-2-(2-oxoethyl)butanenitrile
CID 98040671
2-bromo-3,5-dimethyloctane
CID 63473338
(4R)-4,6-dimethyl-2,7-di(propan-2-yl)tetradecanenitrile
CID 174001741
(2S,3R)-3-bromo-1-fluoro-2-methylbutane
CID 174033682
2-ethyl-3-hydroxy-4-methylhexanenitrile
CID 79137275
3-methyl-2-[[methyl(4-methylpentyl)amino]methyl]butanenitrile
CID 115254673
3-methyl-2-[[methyl(pentyl)amino]methyl]butanenitrile
CID 115254672
2-(cyclobutylmethyl)-3-methylbutanenitrile
CID 116931782

Frequently Asked Questions

What is the IUPAC name of (5S)-5-bromo-4-methyl-2-propan-2-ylhexanenitrile?
The IUPAC name of (5S)-5-bromo-4-methyl-2-propan-2-ylhexanenitrile (CID 166818389) is (5S)-5-bromo-4-methyl-2-propan-2-ylhexanenitrile.
What is the SMILES notation for (5S)-5-bromo-4-methyl-2-propan-2-ylhexanenitrile?
The canonical SMILES for (5S)-5-bromo-4-methyl-2-propan-2-ylhexanenitrile is CC(C)C(C#N)CC(C)[C@H](C)Br.
What is the InChIKey of (5S)-5-bromo-4-methyl-2-propan-2-ylhexanenitrile?
The InChIKey is VIAGZPLMOYRMTO-KYHHOPLUSA-N. The full InChI is InChI=1S/C10H18BrN/c1-7(2)10(6-12)5-8(3)9(4)11/h7-10H,5H2,1-4H3/t8?,9-,10?/m0/s1.
What are the key properties of (5S)-5-bromo-4-methyl-2-propan-2-ylhexanenitrile?
(5S)-5-bromo-4-methyl-2-propan-2-ylhexanenitrile has a molecular weight of 232.16 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-bromo-4-methyl-2-propan-2-ylhexanenitrile is sourced from PubChem (CID 166818389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).