2-(4-bromo-3-methylphenoxy)-5-(chloromethyl)benzonitrile

C15H11BrClNO — CID 114063708

IUPAC2-(4-bromo-3-methylphenoxy)-5-(chloromethyl)benzonitrile
SMILESCc1cc(Oc2ccc(CCl)cc2C#N)ccc1Br
InChIInChI=1S/C15H11BrClNO/c1-10-6-13(3-4-14(10)16)19-15-5-2-11(8-17)7-12(15)9-18/h2-7H,8H2,1H3
InChIKeyXWYYTZUHSNJEKL-UHFFFAOYSA-N
MW336.62 g/mol
LogP5.16
Rot. Bonds3

About 2-(4-bromo-3-methylphenoxy)-5-(chloromethyl)benzonitrile

2-(4-bromo-3-methylphenoxy)-5-(chloromethyl)benzonitrile (PubChem CID 114063708) has the molecular formula C15H11BrClNO and a molecular weight of 336.62 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenoxy)-5-(chloromethyl)benzonitrile.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenoxy)-5-(chloromethyl)benzonitrile
PubChem CID114063708
Molecular FormulaC15H11BrClNO
Molecular Weight336.62 g/mol
Exact Mass334.97
IUPAC Name2-(4-bromo-3-methylphenoxy)-5-(chloromethyl)benzonitrile
SMILESCc1cc(Oc2ccc(CCl)cc2C#N)ccc1Br
InChIInChI=1S/C15H11BrClNO/c1-10-6-13(3-4-14(10)16)19-15-5-2-11(8-17)7-12(15)9-18/h2-7H,8H2,1H3
InChIKeyXWYYTZUHSNJEKL-UHFFFAOYSA-N
XLogP5.16
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.62
LogP ≤ 55.16
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

5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile
CID 114891091
4-(4-bromo-3-methylphenoxy)benzene-1,2-dicarbonitrile
CID 173062363
5-(chloromethyl)-2-(3,5-dichlorophenoxy)benzonitrile
CID 114063689
2-(4-chloro-3-methylphenoxy)-5-(2-iodoethyl)benzonitrile
CID 67952533
4-(2-bromo-4-methylphenoxy)-2-methylbenzonitrile
CID 81273096
4-[2-chloro-4-(chloromethyl)phenoxy]-2-fluorobenzonitrile
CID 81152393
1-(4-bromophenoxy)-4-(chloromethyl)-2-methylbenzene
CID 63565881
2-(4-bromo-3-methylphenoxy)-6-chlorobenzonitrile
CID 83133521
1-bromo-4-[4-(bromomethyl)-2-fluorophenoxy]-2-methylbenzene
CID 107089080
2-bromo-4-(2-methylphenoxy)benzonitrile
CID 107276924
4-bromo-2-(3,4-dimethylphenoxy)benzonitrile
CID 114902365
2-(4-bromophenoxy)-4-(chloromethyl)-1-methylbenzene
CID 105405984

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenoxy)-5-(chloromethyl)benzonitrile?
The IUPAC name of 2-(4-bromo-3-methylphenoxy)-5-(chloromethyl)benzonitrile (CID 114063708) is 2-(4-bromo-3-methylphenoxy)-5-(chloromethyl)benzonitrile.
What is the SMILES notation for 2-(4-bromo-3-methylphenoxy)-5-(chloromethyl)benzonitrile?
The canonical SMILES for 2-(4-bromo-3-methylphenoxy)-5-(chloromethyl)benzonitrile is Cc1cc(Oc2ccc(CCl)cc2C#N)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenoxy)-5-(chloromethyl)benzonitrile?
The InChIKey is XWYYTZUHSNJEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClNO/c1-10-6-13(3-4-14(10)16)19-15-5-2-11(8-17)7-12(15)9-18/h2-7H,8H2,1H3.
What are the key properties of 2-(4-bromo-3-methylphenoxy)-5-(chloromethyl)benzonitrile?
2-(4-bromo-3-methylphenoxy)-5-(chloromethyl)benzonitrile has a molecular weight of 336.62 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenoxy)-5-(chloromethyl)benzonitrile is sourced from PubChem (CID 114063708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).