2-(5-bromo-2-chloro-4-ethylphenyl)acetonitrile

C10H9BrClN — CID 89492713

IUPAC2-(5-bromo-2-chloro-4-ethylphenyl)acetonitrile
SMILESCCc1cc(Cl)c(CC#N)cc1Br
InChIInChI=1S/C10H9BrClN/c1-2-7-6-10(12)8(3-4-13)5-9(7)11/h5-6H,2-3H2,1H3
InChIKeyJTXNOSQAKAAALN-UHFFFAOYSA-N
MW258.55 g/mol
LogP3.73
Rot. Bonds2

About 2-(5-bromo-2-chloro-4-ethylphenyl)acetonitrile

2-(5-bromo-2-chloro-4-ethylphenyl)acetonitrile (PubChem CID 89492713) has the molecular formula C10H9BrClN and a molecular weight of 258.55 g/mol. Its IUPAC name is 2-(5-bromo-2-chloro-4-ethylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(5-bromo-2-chloro-4-ethylphenyl)acetonitrile
PubChem CID89492713
Molecular FormulaC10H9BrClN
Molecular Weight258.55 g/mol
Exact Mass256.96
IUPAC Name2-(5-bromo-2-chloro-4-ethylphenyl)acetonitrile
SMILESCCc1cc(Cl)c(CC#N)cc1Br
InChIInChI=1S/C10H9BrClN/c1-2-7-6-10(12)8(3-4-13)5-9(7)11/h5-6H,2-3H2,1H3
InChIKeyJTXNOSQAKAAALN-UHFFFAOYSA-N
XLogP3.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.55
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Bromo-6-chlorphenylacetonitrile
CID 21850051
2-(3-Bromo-5-chlorophenyl)acetonitrile
CID 53415558
2-(5-Bromo-2-chlorophenyl)acetonitrile
CID 53429138
5-Bromo-2-chloro-4-fluorophenylacetonitrile
CID 71652032
1-Bromo-4-chloro-2-(chloromethyl)-5-methylbenzene
CID 122164035
1-Bromo-2-(bromomethyl)-4-chloro-5-methylbenzene
CID 124251383
2-(3-Bromo-5-chloro-4-methylphenyl)acetonitrile
CID 131491602
1-Bromo-4-chloro-2,5-dimethylbenzene
CID 18004187
1-Bromo-2-(bromomethyl)-4-chloro-5-(4-ethylbenzyl)benzene
CID 68740201
5'-Bromo-3-chloro-2'-fluorobiphenyl-4-carbonitrile
CID 17964840
(2-Bromo-5-chloro-4-fluoro-phenyl)-acetonitrile
CID 68614664
2-Bromo-6-chloro-4-(trifluoromethyl)benzonitrile
CID 71060016

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-chloro-4-ethylphenyl)acetonitrile?
The IUPAC name of 2-(5-bromo-2-chloro-4-ethylphenyl)acetonitrile (CID 89492713) is 2-(5-bromo-2-chloro-4-ethylphenyl)acetonitrile.
What is the SMILES notation for 2-(5-bromo-2-chloro-4-ethylphenyl)acetonitrile?
The canonical SMILES for 2-(5-bromo-2-chloro-4-ethylphenyl)acetonitrile is CCc1cc(Cl)c(CC#N)cc1Br.
What is the InChIKey of 2-(5-bromo-2-chloro-4-ethylphenyl)acetonitrile?
The InChIKey is JTXNOSQAKAAALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClN/c1-2-7-6-10(12)8(3-4-13)5-9(7)11/h5-6H,2-3H2,1H3.
What are the key properties of 2-(5-bromo-2-chloro-4-ethylphenyl)acetonitrile?
2-(5-bromo-2-chloro-4-ethylphenyl)acetonitrile has a molecular weight of 258.55 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-chloro-4-ethylphenyl)acetonitrile is sourced from PubChem (CID 89492713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).