2-(4-bromophenoxy)acetonitrile

C8H6BrNO — CID 598823

IUPAC2-(4-bromophenoxy)acetonitrile
SMILESN#CCOc1ccc(Br)cc1
InChIInChI=1S/C8H6BrNO/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2
InChIKeyPMDDXFGYBKIPKR-UHFFFAOYSA-N
MW212.05 g/mol
LogP2.35
Rot. Bonds2

About 2-(4-bromophenoxy)acetonitrile

2-(4-bromophenoxy)acetonitrile (PubChem CID 598823) has the molecular formula C8H6BrNO and a molecular weight of 212.05 g/mol. Its IUPAC name is 2-(4-bromophenoxy)acetonitrile.

Molecular Properties

Compound Name2-(4-bromophenoxy)acetonitrile
PubChem CID598823
Molecular FormulaC8H6BrNO
Molecular Weight212.05 g/mol
Exact Mass210.96
IUPAC Name2-(4-bromophenoxy)acetonitrile
SMILESN#CCOc1ccc(Br)cc1
InChIInChI=1S/C8H6BrNO/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2
InChIKeyPMDDXFGYBKIPKR-UHFFFAOYSA-N
XLogP2.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.05
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)acetonitrile?
The IUPAC name of 2-(4-bromophenoxy)acetonitrile (CID 598823) is 2-(4-bromophenoxy)acetonitrile.
What is the SMILES notation for 2-(4-bromophenoxy)acetonitrile?
The canonical SMILES for 2-(4-bromophenoxy)acetonitrile is N#CCOc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenoxy)acetonitrile?
The InChIKey is PMDDXFGYBKIPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2.
What are the key properties of 2-(4-bromophenoxy)acetonitrile?
2-(4-bromophenoxy)acetonitrile has a molecular weight of 212.05 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)acetonitrile is sourced from PubChem (CID 598823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).