2-(4-bromo-3-chlorophenoxy)acetonitrile

C8H5BrClNO — CID 130608314

IUPAC2-(4-bromo-3-chlorophenoxy)acetonitrile
SMILESN#CCOc1ccc(Br)c(Cl)c1
InChIInChI=1S/C8H5BrClNO/c9-7-2-1-6(5-8(7)10)12-4-3-11/h1-2,5H,4H2
InChIKeyJXKHPYRHMPEYMU-UHFFFAOYSA-N
MW246.49 g/mol
LogP3.00
Rot. Bonds2

About 2-(4-bromo-3-chlorophenoxy)acetonitrile

2-(4-bromo-3-chlorophenoxy)acetonitrile (PubChem CID 130608314) has the molecular formula C8H5BrClNO and a molecular weight of 246.49 g/mol. Its IUPAC name is 2-(4-bromo-3-chlorophenoxy)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-3-chlorophenoxy)acetonitrile
PubChem CID130608314
Molecular FormulaC8H5BrClNO
Molecular Weight246.49 g/mol
Exact Mass244.92
IUPAC Name2-(4-bromo-3-chlorophenoxy)acetonitrile
SMILESN#CCOc1ccc(Br)c(Cl)c1
InChIInChI=1S/C8H5BrClNO/c9-7-2-1-6(5-8(7)10)12-4-3-11/h1-2,5H,4H2
InChIKeyJXKHPYRHMPEYMU-UHFFFAOYSA-N
XLogP3.00
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.49
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-chloro-N-[3-(cyanomethoxy)phenyl]benzamide
CID 80973651
2-(4-bromo-3-chlorophenoxy)acetaldehyde
CID 130729736
2-chloro-5-(cyanomethoxy)benzoic acid
CID 106500563
2-(4-bromo-3-chlorophenoxy)acetic acid
CID 22633682
2-(4-bromo-3-chlorophenoxy)acetamide
CID 130655715
3-(4-bromo-3-chlorophenoxy)propyl-trimethylsilane
CID 164578565
2-[4-[(2-bromo-5-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
CID 104722812
3-bromo-4-chloro-N-[4-(cyanomethoxy)phenyl]benzamide
CID 103841565
3-(4-bromo-3-chlorophenoxy)-2,2-dimethylpropan-1-ol
CID 175336330
methyl 2-(4-bromo-3-chlorophenoxy)acetate
CID 171692268
2-[4-[(4-bromo-2-chlorophenyl)methylamino]phenoxy]acetonitrile
CID 115653992
2-(4-chloroquinazolin-6-yl)oxyacetonitrile
CID 121255025

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-chlorophenoxy)acetonitrile?
The IUPAC name of 2-(4-bromo-3-chlorophenoxy)acetonitrile (CID 130608314) is 2-(4-bromo-3-chlorophenoxy)acetonitrile.
What is the SMILES notation for 2-(4-bromo-3-chlorophenoxy)acetonitrile?
The canonical SMILES for 2-(4-bromo-3-chlorophenoxy)acetonitrile is N#CCOc1ccc(Br)c(Cl)c1.
What is the InChIKey of 2-(4-bromo-3-chlorophenoxy)acetonitrile?
The InChIKey is JXKHPYRHMPEYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClNO/c9-7-2-1-6(5-8(7)10)12-4-3-11/h1-2,5H,4H2.
What are the key properties of 2-(4-bromo-3-chlorophenoxy)acetonitrile?
2-(4-bromo-3-chlorophenoxy)acetonitrile has a molecular weight of 246.49 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-chlorophenoxy)acetonitrile is sourced from PubChem (CID 130608314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).