2-bromo-2-(4-ethylphenyl)acetonitrile

C10H10BrN — CID 83086096

IUPAC2-bromo-2-(4-ethylphenyl)acetonitrile
SMILESCCc1ccc(C(Br)C#N)cc1
InChIInChI=1S/C10H10BrN/c1-2-8-3-5-9(6-4-8)10(11)7-12/h3-6,10H,2H2,1H3
InChIKeyOJMHQUPNCWTINV-UHFFFAOYSA-N
MW224.10 g/mol
LogP3.21
Rot. Bonds2

About 2-bromo-2-(4-ethylphenyl)acetonitrile

2-bromo-2-(4-ethylphenyl)acetonitrile (PubChem CID 83086096) has the molecular formula C10H10BrN and a molecular weight of 224.10 g/mol. Its IUPAC name is 2-bromo-2-(4-ethylphenyl)acetonitrile.

Molecular Properties

Compound Name2-bromo-2-(4-ethylphenyl)acetonitrile
PubChem CID83086096
Molecular FormulaC10H10BrN
Molecular Weight224.10 g/mol
Exact Mass223.00
IUPAC Name2-bromo-2-(4-ethylphenyl)acetonitrile
SMILESCCc1ccc(C(Br)C#N)cc1
InChIInChI=1S/C10H10BrN/c1-2-8-3-5-9(6-4-8)10(11)7-12/h3-6,10H,2H2,1H3
InChIKeyOJMHQUPNCWTINV-UHFFFAOYSA-N
XLogP3.21
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 53.21
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

2-bromo-2-(4-ethoxyphenyl)acetonitrile
CID 83086822
2-bromo-2-phenylacetonitrile;ethanol
CID 174663547
4-(4-ethylphenyl)-4-hydroxy-2-methylbutanenitrile
CID 82112585
3-(4-ethylphenyl)-2-(4-methylphenyl)propanenitrile
CID 82087236
(3S)-3-amino-3-(4-ethylphenyl)propanenitrile
CID 95435347
2-(4-chloroanilino)-2-(4-ethylphenyl)acetonitrile
CID 54886237
2-(4-ethylphenyl)-2-pyrimidin-2-ylacetonitrile
CID 116833422
2-cyclopentyl-2-(4-ethylphenyl)acetonitrile
CID 82078345
2-[(4-ethylphenyl)methyl]-3-methylbutanenitrile
CID 116931635
2-cyano-3-(4-ethylphenyl)butanoic acid
CID 82024209
(1R,2S)-1,2-bis(4-ethylphenyl)ethane-1,2-diol
CID 131850770
ethane;1-ethyl-4-propan-2-ylbenzene
CID 145053715

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(4-ethylphenyl)acetonitrile?
The IUPAC name of 2-bromo-2-(4-ethylphenyl)acetonitrile (CID 83086096) is 2-bromo-2-(4-ethylphenyl)acetonitrile.
What is the SMILES notation for 2-bromo-2-(4-ethylphenyl)acetonitrile?
The canonical SMILES for 2-bromo-2-(4-ethylphenyl)acetonitrile is CCc1ccc(C(Br)C#N)cc1.
What is the InChIKey of 2-bromo-2-(4-ethylphenyl)acetonitrile?
The InChIKey is OJMHQUPNCWTINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN/c1-2-8-3-5-9(6-4-8)10(11)7-12/h3-6,10H,2H2,1H3.
What are the key properties of 2-bromo-2-(4-ethylphenyl)acetonitrile?
2-bromo-2-(4-ethylphenyl)acetonitrile has a molecular weight of 224.10 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(4-ethylphenyl)acetonitrile is sourced from PubChem (CID 83086096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).