4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile

C15H11BrClNO — CID 114481493

IUPAC4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1ccc(Cl)cc1Br
InChIInChI=1S/C15H11BrClNO/c1-10-6-11(8-18)2-3-12(10)9-19-15-5-4-13(17)7-14(15)16/h2-7H,9H2,1H3
InChIKeyRNPQYPGMRVNYOS-UHFFFAOYSA-N
MW336.62 g/mol
LogP4.86
Rot. Bonds3

About 4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile

4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile (PubChem CID 114481493) has the molecular formula C15H11BrClNO and a molecular weight of 336.62 g/mol. Its IUPAC name is 4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile
PubChem CID114481493
Molecular FormulaC15H11BrClNO
Molecular Weight336.62 g/mol
Exact Mass334.97
IUPAC Name4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1ccc(Cl)cc1Br
InChIInChI=1S/C15H11BrClNO/c1-10-6-11(8-18)2-3-12(10)9-19-15-5-4-13(17)7-14(15)16/h2-7H,9H2,1H3
InChIKeyRNPQYPGMRVNYOS-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

4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481490
4-[(2-amino-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114478962
4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481611
4-[(2-bromo-4-formylphenoxy)methyl]-3-methylbenzonitrile
CID 114482394
4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665839
3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile
CID 102665938
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
3-bromo-4-[(2-chlorophenyl)methoxy]benzonitrile
CID 20987819
4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile
CID 114481475
4-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114479466
4-[(4-chloro-3-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481523
4-[(4-chloro-3-fluorophenoxy)methyl]-3-methylbenzonitrile
CID 114481658

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile (CID 114481493) is 4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1COc1ccc(Cl)cc1Br.
What is the InChIKey of 4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile?
The InChIKey is RNPQYPGMRVNYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClNO/c1-10-6-11(8-18)2-3-12(10)9-19-15-5-4-13(17)7-14(15)16/h2-7H,9H2,1H3.
What are the key properties of 4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile?
4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile 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-chlorophenoxy)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114481493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).