(2S,4R)-4-bromo-2-methylpentanenitrile

C6H10BrN — CID 124509329

IUPAC(2S,4R)-4-bromo-2-methylpentanenitrile
SMILESCC(C#N)C[C@@H](C)Br
InChIInChI=1S/C6H10BrN/c1-5(4-8)3-6(2)7/h5-6H,3H2,1-2H3/t5?,6-/m1/s1
InChIKeyTZQHOJUXAFVMRD-PRJDIBJQSA-N
MW176.06 g/mol
LogP2.32
Rot. Bonds2

About (2S,4R)-4-bromo-2-methylpentanenitrile

(2S,4R)-4-bromo-2-methylpentanenitrile (PubChem CID 124509329) has the molecular formula C6H10BrN and a molecular weight of 176.06 g/mol. Its IUPAC name is (2S,4R)-4-bromo-2-methylpentanenitrile.

Molecular Properties

Compound Name(2S,4R)-4-bromo-2-methylpentanenitrile
PubChem CID124509329
Molecular FormulaC6H10BrN
Molecular Weight176.06 g/mol
Exact Mass175.00
IUPAC Name(2S,4R)-4-bromo-2-methylpentanenitrile
SMILESCC(C#N)C[C@@H](C)Br
InChIInChI=1S/C6H10BrN/c1-5(4-8)3-6(2)7/h5-6H,3H2,1-2H3/t5?,6-/m1/s1
InChIKeyTZQHOJUXAFVMRD-PRJDIBJQSA-N
XLogP2.32
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.06
LogP ≤ 52.32
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)-2,4-dimethylpentanenitrile
CID 121493485
2,6-dimethylheptanedinitrile
CID 15584321
3-iodo-2-methylpropanenitrile
CID 87227198
sodium 2-methylbutanenitrile
CID 23346888
(2S,4S,6S)-2,4,6,8-tetramethylundecanenitrile
CID 135772574
2,4-dimethyl-5-(2-methylpropyldiazenyl)pentanenitrile
CID 57105762
(5S)-5-bromo-4-methyl-2-propan-2-ylhexanenitrile
CID 166818389
2-[(1-carboxylato-3-cyanobutyl)diazenyl]-4-cyanopentanoate
CID 19816669
2,5-dimethyl-4-phenylhexanenitrile
CID 153467297
2-methyl-5-sulfanylhexanenitrile
CID 123379431
2-methyl-4-oxobutanenitrile
CID 12794201
(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanenitrile
CID 11009699

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-bromo-2-methylpentanenitrile?
The IUPAC name of (2S,4R)-4-bromo-2-methylpentanenitrile (CID 124509329) is (2S,4R)-4-bromo-2-methylpentanenitrile.
What is the SMILES notation for (2S,4R)-4-bromo-2-methylpentanenitrile?
The canonical SMILES for (2S,4R)-4-bromo-2-methylpentanenitrile is CC(C#N)C[C@@H](C)Br.
What is the InChIKey of (2S,4R)-4-bromo-2-methylpentanenitrile?
The InChIKey is TZQHOJUXAFVMRD-PRJDIBJQSA-N. The full InChI is InChI=1S/C6H10BrN/c1-5(4-8)3-6(2)7/h5-6H,3H2,1-2H3/t5?,6-/m1/s1.
What are the key properties of (2S,4R)-4-bromo-2-methylpentanenitrile?
(2S,4R)-4-bromo-2-methylpentanenitrile has a molecular weight of 176.06 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-bromo-2-methylpentanenitrile is sourced from PubChem (CID 124509329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).