2-(4-bromo-2,6-dichlorophenoxy)propanenitrile

C9H6BrCl2NO — CID 22688575

IUPAC2-(4-bromo-2,6-dichlorophenoxy)propanenitrile
SMILESCC(C#N)Oc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C9H6BrCl2NO/c1-5(4-13)14-9-7(11)2-6(10)3-8(9)12/h2-3,5H,1H3
InChIKeyPAJKMEYWXLKNEO-UHFFFAOYSA-N
MW294.96 g/mol
LogP4.05
Rot. Bonds2

About 2-(4-bromo-2,6-dichlorophenoxy)propanenitrile

2-(4-bromo-2,6-dichlorophenoxy)propanenitrile (PubChem CID 22688575) has the molecular formula C9H6BrCl2NO and a molecular weight of 294.96 g/mol. Its IUPAC name is 2-(4-bromo-2,6-dichlorophenoxy)propanenitrile.

Molecular Properties

Compound Name2-(4-bromo-2,6-dichlorophenoxy)propanenitrile
PubChem CID22688575
Molecular FormulaC9H6BrCl2NO
Molecular Weight294.96 g/mol
Exact Mass292.90
IUPAC Name2-(4-bromo-2,6-dichlorophenoxy)propanenitrile
SMILESCC(C#N)Oc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C9H6BrCl2NO/c1-5(4-13)14-9-7(11)2-6(10)3-8(9)12/h2-3,5H,1H3
InChIKeyPAJKMEYWXLKNEO-UHFFFAOYSA-N
XLogP4.05
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.96
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-amino-6-chlorophenoxy)propanenitrile
CID 107715942
2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanenitrile
CID 112621566
2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]propanenitrile
CID 112621686
2-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]propanenitrile
CID 55147794
5-bromo-1-chloro-3-methoxy-2-propan-2-yloxybenzene
CID 75486221
(E)-3-[5-bromo-2-(1-cyanoethoxy)-3-methylphenyl]prop-2-enoic acid
CID 112621462
5-bromo-1-chloro-2-propan-2-yloxy-3-(trifluoromethyl)benzene
CID 164895327
2-(5-amino-2-chloro-4-fluorophenoxy)propanenitrile
CID 19986362
2-(4,5-dichloro-2-nitrophenoxy)propanenitrile
CID 107499788
5-bromo-3-chloro-2-propoxybenzonitrile;ethane
CID 166090943
2-(3-bromo-4-fluorophenoxy)propanenitrile
CID 83233217
(2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanenitrile
CID 155413585

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,6-dichlorophenoxy)propanenitrile?
The IUPAC name of 2-(4-bromo-2,6-dichlorophenoxy)propanenitrile (CID 22688575) is 2-(4-bromo-2,6-dichlorophenoxy)propanenitrile.
What is the SMILES notation for 2-(4-bromo-2,6-dichlorophenoxy)propanenitrile?
The canonical SMILES for 2-(4-bromo-2,6-dichlorophenoxy)propanenitrile is CC(C#N)Oc1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 2-(4-bromo-2,6-dichlorophenoxy)propanenitrile?
The InChIKey is PAJKMEYWXLKNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrCl2NO/c1-5(4-13)14-9-7(11)2-6(10)3-8(9)12/h2-3,5H,1H3.
What are the key properties of 2-(4-bromo-2,6-dichlorophenoxy)propanenitrile?
2-(4-bromo-2,6-dichlorophenoxy)propanenitrile has a molecular weight of 294.96 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-dichlorophenoxy)propanenitrile is sourced from PubChem (CID 22688575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).