4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile

C15H11BrClNO — CID 102665972

IUPAC4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile
SMILESCc1cc(OCc2ccc(C#N)cc2Cl)ccc1Br
InChIInChI=1S/C15H11BrClNO/c1-10-6-13(4-5-14(10)16)19-9-12-3-2-11(8-18)7-15(12)17/h2-7H,9H2,1H3
InChIKeyUZJQIKBKCLIZOM-UHFFFAOYSA-N
MW336.62 g/mol
LogP4.86
Rot. Bonds3

About 4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile

4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile (PubChem CID 102665972) has the molecular formula C15H11BrClNO and a molecular weight of 336.62 g/mol. Its IUPAC name is 4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile
PubChem CID102665972
Molecular FormulaC15H11BrClNO
Molecular Weight336.62 g/mol
Exact Mass334.97
IUPAC Name4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile
SMILESCc1cc(OCc2ccc(C#N)cc2Cl)ccc1Br
InChIInChI=1S/C15H11BrClNO/c1-10-6-13(4-5-14(10)16)19-9-12-3-2-11(8-18)7-15(12)17/h2-7H,9H2,1H3
InChIKeyUZJQIKBKCLIZOM-UHFFFAOYSA-N
XLogP4.86
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.62
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-4-[(2-chloro-4-methylphenyl)methoxy]-2-methylbenzene
CID 106863672
4-[(4-chloro-3-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481523
4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665839
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzonitrile
CID 114481636
3-chloro-4-[(3-methoxyphenoxy)methyl]benzonitrile
CID 102665777
4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile
CID 114481475
3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile
CID 102665938
4-[(4-chloro-3-fluorophenoxy)methyl]-3-methylbenzonitrile
CID 114481658
4-[[4-(3-aminoprop-1-ynyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102669461
3-chloro-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile
CID 102668796
3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzonitrile
CID 102665903

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile (CID 102665972) is 4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile is Cc1cc(OCc2ccc(C#N)cc2Cl)ccc1Br.
What is the InChIKey of 4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile?
The InChIKey is UZJQIKBKCLIZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClNO/c1-10-6-13(4-5-14(10)16)19-9-12-3-2-11(8-18)7-15(12)17/h2-7H,9H2,1H3.
What are the key properties of 4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile?
4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile has a molecular weight of 336.62 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile is sourced from PubChem (CID 102665972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).