4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile

C15H11BrClNO — CID 102665839

IUPAC4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile
SMILESCc1ccc(OCc2ccc(C#N)cc2Cl)c(Br)c1
InChIInChI=1S/C15H11BrClNO/c1-10-2-5-15(13(16)6-10)19-9-12-4-3-11(8-18)7-14(12)17/h2-7H,9H2,1H3
InChIKeyVUSCQVAURQMBFF-UHFFFAOYSA-N
MW336.62 g/mol
LogP4.86
Rot. Bonds3

About 4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile

4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile (PubChem CID 102665839) has the molecular formula C15H11BrClNO and a molecular weight of 336.62 g/mol. Its IUPAC name is 4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile
PubChem CID102665839
Molecular FormulaC15H11BrClNO
Molecular Weight336.62 g/mol
Exact Mass334.97
IUPAC Name4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile
SMILESCc1ccc(OCc2ccc(C#N)cc2Cl)c(Br)c1
InChIInChI=1S/C15H11BrClNO/c1-10-2-5-15(13(16)6-10)19-9-12-4-3-11(8-18)7-14(12)17/h2-7H,9H2,1H3
InChIKeyVUSCQVAURQMBFF-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

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Related Compounds

3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile
CID 102665938
3-chloro-4-[[2-(chloromethyl)-4-methylphenoxy]methyl]benzonitrile
CID 102668784
4-[(4-bromo-2-chlorophenoxy)methyl]-3-chlorobenzonitrile
CID 102665843
4-[(2-bromo-4-methylphenoxy)methyl]benzonitrile
CID 22688388
4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114481493
4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481611
3-bromo-4-[(2-chlorophenyl)methoxy]benzonitrile
CID 20987819
4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665972
2-bromo-1-[(2-chloro-4-nitrophenyl)methoxy]-4-methylbenzene
CID 63529440
4-[[4-bromo-2-(1-hydroxyethyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102668663
3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile
CID 102665776
3-bromo-4-(2-bromo-4-methylphenoxy)benzonitrile
CID 82798072

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile (CID 102665839) is 4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile is Cc1ccc(OCc2ccc(C#N)cc2Cl)c(Br)c1.
What is the InChIKey of 4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile?
The InChIKey is VUSCQVAURQMBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClNO/c1-10-2-5-15(13(16)6-10)19-9-12-4-3-11(8-18)7-14(12)17/h2-7H,9H2,1H3.
What are the key properties of 4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile?
4-[(2-bromo-4-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-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile is sourced from PubChem (CID 102665839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).