4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile

C15H12BrNO — CID 114481475

IUPAC4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1ccc(Br)cc1
InChIInChI=1S/C15H12BrNO/c1-11-8-12(9-17)2-3-13(11)10-18-15-6-4-14(16)5-7-15/h2-8H,10H2,1H3
InChIKeyWLHFOSJFSFTTLT-UHFFFAOYSA-N
MW302.17 g/mol
LogP4.21
Rot. Bonds3

About 4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile

4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile (PubChem CID 114481475) has the molecular formula C15H12BrNO and a molecular weight of 302.17 g/mol. Its IUPAC name is 4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile
PubChem CID114481475
Molecular FormulaC15H12BrNO
Molecular Weight302.17 g/mol
Exact Mass301.01
IUPAC Name4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1ccc(Br)cc1
InChIInChI=1S/C15H12BrNO/c1-11-8-12(9-17)2-3-13(11)10-18-15-6-4-14(16)5-7-15/h2-8H,10H2,1H3
InChIKeyWLHFOSJFSFTTLT-UHFFFAOYSA-N
XLogP4.21
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481488
4-[[4-(bromomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114484338
4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzonitrile
CID 114481636
4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile
CID 114481500
4-[(4-chloro-3-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481523
4-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114479466
4-[[4-(ethylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114479463
4-[(4-chloro-3-fluorophenoxy)methyl]-3-methylbenzonitrile
CID 114481658
4-[[2-[(1S)-1-aminoethyl]-5-bromophenoxy]methyl]-3-methylbenzonitrile
CID 102947267
4-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
CID 102949255
4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665972
4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114481493

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile (CID 114481475) is 4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1COc1ccc(Br)cc1.
What is the InChIKey of 4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile?
The InChIKey is WLHFOSJFSFTTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO/c1-11-8-12(9-17)2-3-13(11)10-18-15-6-4-14(16)5-7-15/h2-8H,10H2,1H3.
What are the key properties of 4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile?
4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile has a molecular weight of 302.17 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114481475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).