2-[4-[2-(bromomethyl)-6-chlorophenoxy]phenyl]acetonitrile

C15H11BrClNO — CID 114067965

IUPAC2-[4-[2-(bromomethyl)-6-chlorophenoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(Oc2c(Cl)cccc2CBr)cc1
InChIInChI=1S/C15H11BrClNO/c16-10-12-2-1-3-14(17)15(12)19-13-6-4-11(5-7-13)8-9-18/h1-7H,8,10H2
InChIKeyPOVJKMYCWMWVTF-UHFFFAOYSA-N
MW336.62 g/mol
LogP5.09
Rot. Bonds4

About 2-[4-[2-(bromomethyl)-6-chlorophenoxy]phenyl]acetonitrile

2-[4-[2-(bromomethyl)-6-chlorophenoxy]phenyl]acetonitrile (PubChem CID 114067965) has the molecular formula C15H11BrClNO and a molecular weight of 336.62 g/mol. Its IUPAC name is 2-[4-[2-(bromomethyl)-6-chlorophenoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(bromomethyl)-6-chlorophenoxy]phenyl]acetonitrile
PubChem CID114067965
Molecular FormulaC15H11BrClNO
Molecular Weight336.62 g/mol
Exact Mass334.97
IUPAC Name2-[4-[2-(bromomethyl)-6-chlorophenoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(Oc2c(Cl)cccc2CBr)cc1
InChIInChI=1S/C15H11BrClNO/c16-10-12-2-1-3-14(17)15(12)19-13-6-4-11(5-7-13)8-9-18/h1-7H,8,10H2
InChIKeyPOVJKMYCWMWVTF-UHFFFAOYSA-N
XLogP5.09
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.62
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-chloro-2-(chloromethyl)phenoxy]phenyl]acetonitrile
CID 28947069
2-[4-[3-chloro-2-(hydroxymethyl)phenoxy]phenyl]acetonitrile
CID 28946031
[4-[2-chloro-6-(hydroxymethyl)phenoxy]phenyl]methanol
CID 114067626
2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]acetonitrile
CID 28888239
1-(bromomethyl)-3-chloro-2-[(4-methoxyphenyl)methoxy]benzene
CID 112613844
[4-[2-(aminomethyl)-6-chlorophenoxy]phenyl]methanol
CID 114069405
4-[2-(bromomethyl)-6-chlorophenoxy]-1-propan-2-ylpyrazole
CID 114068060
2-[4-[2-[(2-chlorophenyl)methoxy]ethoxy]phenyl]acetonitrile
CID 43289444
1-chloro-3-(chloromethyl)-2-(4-methoxyphenoxy)benzene
CID 114067983
1-(bromomethyl)-3-chloro-2-[(4-ethylphenyl)methoxy]benzene
CID 112613813
1-(bromomethyl)-3-chloro-2-(2-chloro-4-fluorophenoxy)benzene
CID 114068008
1-(bromomethyl)-3-chloro-2-(2-propan-2-ylphenoxy)benzene
CID 114067986

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(bromomethyl)-6-chlorophenoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-(bromomethyl)-6-chlorophenoxy]phenyl]acetonitrile (CID 114067965) is 2-[4-[2-(bromomethyl)-6-chlorophenoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-(bromomethyl)-6-chlorophenoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-(bromomethyl)-6-chlorophenoxy]phenyl]acetonitrile is N#CCc1ccc(Oc2c(Cl)cccc2CBr)cc1.
What is the InChIKey of 2-[4-[2-(bromomethyl)-6-chlorophenoxy]phenyl]acetonitrile?
The InChIKey is POVJKMYCWMWVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClNO/c16-10-12-2-1-3-14(17)15(12)19-13-6-4-11(5-7-13)8-9-18/h1-7H,8,10H2.
What are the key properties of 2-[4-[2-(bromomethyl)-6-chlorophenoxy]phenyl]acetonitrile?
2-[4-[2-(bromomethyl)-6-chlorophenoxy]phenyl]acetonitrile has a molecular weight of 336.62 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(bromomethyl)-6-chlorophenoxy]phenyl]acetonitrile is sourced from PubChem (CID 114067965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).