3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile

C14H8Br2ClNO — CID 102665938

IUPAC3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(Br)cc2Br)c(Cl)c1
InChIInChI=1S/C14H8Br2ClNO/c15-11-3-4-14(12(16)6-11)19-8-10-2-1-9(7-18)5-13(10)17/h1-6H,8H2
InChIKeyWWDZKHLLCGHLCE-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.32
Rot. Bonds3

About 3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile

3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile (PubChem CID 102665938) has the molecular formula C14H8Br2ClNO and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile
PubChem CID102665938
Molecular FormulaC14H8Br2ClNO
Molecular Weight401.49 g/mol
Exact Mass398.87
IUPAC Name3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(Br)cc2Br)c(Cl)c1
InChIInChI=1S/C14H8Br2ClNO/c15-11-3-4-14(12(16)6-11)19-8-10-2-1-9(7-18)5-13(10)17/h1-6H,8H2
InChIKeyWWDZKHLLCGHLCE-UHFFFAOYSA-N
XLogP5.32
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-bromo-2-chlorophenoxy)methyl]-3-chlorobenzonitrile
CID 102665843
4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665839
4-[[4-bromo-2-(1-hydroxyethyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102668663
3-bromo-4-[(2-chlorophenyl)methoxy]benzonitrile
CID 20987819
4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114481493
4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile
CID 28880519
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
4-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-3-chlorobenzonitrile
CID 102668795
3-chloro-4-[(2-chloro-4-formylphenoxy)methyl]benzonitrile
CID 102666727
4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665972
3-chloro-4-[[2-(chloromethyl)-4-methylphenoxy]methyl]benzonitrile
CID 102668784
3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile
CID 102665796

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile (CID 102665938) is 3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile is N#Cc1ccc(COc2ccc(Br)cc2Br)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile?
The InChIKey is WWDZKHLLCGHLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Br2ClNO/c15-11-3-4-14(12(16)6-11)19-8-10-2-1-9(7-18)5-13(10)17/h1-6H,8H2.
What are the key properties of 3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile?
3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile has a molecular weight of 401.49 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile is sourced from PubChem (CID 102665938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).