3-[2-(bromomethyl)phenoxy]-4-methylbenzonitrile

C15H12BrNO — CID 107659206

IUPAC3-[2-(bromomethyl)phenoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Oc1ccccc1CBr
InChIInChI=1S/C15H12BrNO/c1-11-6-7-12(10-17)8-15(11)18-14-5-3-2-4-13(14)9-16/h2-8H,9H2,1H3
InChIKeyVUJNIUMFCMQXTJ-UHFFFAOYSA-N
MW302.17 g/mol
LogP4.55
Rot. Bonds3

About 3-[2-(bromomethyl)phenoxy]-4-methylbenzonitrile

3-[2-(bromomethyl)phenoxy]-4-methylbenzonitrile (PubChem CID 107659206) has the molecular formula C15H12BrNO and a molecular weight of 302.17 g/mol. Its IUPAC name is 3-[2-(bromomethyl)phenoxy]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[2-(bromomethyl)phenoxy]-4-methylbenzonitrile
PubChem CID107659206
Molecular FormulaC15H12BrNO
Molecular Weight302.17 g/mol
Exact Mass301.01
IUPAC Name3-[2-(bromomethyl)phenoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Oc1ccccc1CBr
InChIInChI=1S/C15H12BrNO/c1-11-6-7-12(10-17)8-15(11)18-14-5-3-2-4-13(14)9-16/h2-8H,9H2,1H3
InChIKeyVUJNIUMFCMQXTJ-UHFFFAOYSA-N
XLogP4.55
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 ≤ 54.55
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

3-[4-bromo-2-(bromomethyl)phenoxy]-4-methylbenzonitrile
CID 114061702
1-(bromomethyl)-2-[2-(bromomethyl)phenoxy]benzene;ethane
CID 91089449
4-(2-ethylphenoxy)-3-methylbenzonitrile
CID 63513090
2-[2-(bromomethyl)phenoxy]benzonitrile
CID 107086481
3-aminooxy-4-methylbenzonitrile
CID 130500377
4-methyl-3-pyrimidin-2-yloxybenzonitrile
CID 70098309
3-(2-amino-3-propoxyphenoxy)-4-methylbenzonitrile
CID 107655206
3-(9-bromononoxy)-4-methylbenzonitrile
CID 107657579
3-(2-amino-4-bromophenoxy)-4-methylbenzonitrile
CID 107655195
4-methyl-3-propan-2-yloxybenzonitrile
CID 18424073
4-amino-3-(2,5-dimethylphenoxy)benzonitrile
CID 113444292
3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenoxy]-4-methylbenzonitrile
CID 107658967

Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)phenoxy]-4-methylbenzonitrile?
The IUPAC name of 3-[2-(bromomethyl)phenoxy]-4-methylbenzonitrile (CID 107659206) is 3-[2-(bromomethyl)phenoxy]-4-methylbenzonitrile.
What is the SMILES notation for 3-[2-(bromomethyl)phenoxy]-4-methylbenzonitrile?
The canonical SMILES for 3-[2-(bromomethyl)phenoxy]-4-methylbenzonitrile is Cc1ccc(C#N)cc1Oc1ccccc1CBr.
What is the InChIKey of 3-[2-(bromomethyl)phenoxy]-4-methylbenzonitrile?
The InChIKey is VUJNIUMFCMQXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO/c1-11-6-7-12(10-17)8-15(11)18-14-5-3-2-4-13(14)9-16/h2-8H,9H2,1H3.
What are the key properties of 3-[2-(bromomethyl)phenoxy]-4-methylbenzonitrile?
3-[2-(bromomethyl)phenoxy]-4-methylbenzonitrile has a molecular weight of 302.17 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)phenoxy]-4-methylbenzonitrile is sourced from PubChem (CID 107659206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).