4-[[4-(bromomethyl)phenoxy]methyl]benzonitrile

C15H12BrNO — CID 43141537

IUPAC4-[[4-(bromomethyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(CBr)cc2)cc1
InChIInChI=1S/C15H12BrNO/c16-9-12-5-7-15(8-6-12)18-11-14-3-1-13(10-17)2-4-14/h1-8H,9,11H2
InChIKeyJJRXHJKSZJAQHH-UHFFFAOYSA-N
MW302.17 g/mol
LogP4.03
Rot. Bonds4

About 4-[[4-(bromomethyl)phenoxy]methyl]benzonitrile

4-[[4-(bromomethyl)phenoxy]methyl]benzonitrile (PubChem CID 43141537) has the molecular formula C15H12BrNO and a molecular weight of 302.17 g/mol. Its IUPAC name is 4-[[4-(bromomethyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(bromomethyl)phenoxy]methyl]benzonitrile
PubChem CID43141537
Molecular FormulaC15H12BrNO
Molecular Weight302.17 g/mol
Exact Mass301.01
IUPAC Name4-[[4-(bromomethyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(CBr)cc2)cc1
InChIInChI=1S/C15H12BrNO/c16-9-12-5-7-15(8-6-12)18-11-14-3-1-13(10-17)2-4-14/h1-8H,9,11H2
InChIKeyJJRXHJKSZJAQHH-UHFFFAOYSA-N
XLogP4.03
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 54.03
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

4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
4-[[3-(bromomethyl)-5-phenylmethoxyphenoxy]methyl]benzonitrile
CID 19995075
4-[(4-iodophenoxy)methyl]benzonitrile
CID 7694615
4-[(4-phenylphenoxy)methyl]benzonitrile
CID 7919523
4-[[4-(bromomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114484338
4-[4-[(4-fluorophenyl)methoxy]phenyl]benzonitrile
CID 7670853
[4-[[4-(bromomethyl)phenyl]methoxy]phenyl]methanol
CID 86004724
1-(bromomethyl)-4-[(4-methylphenyl)methoxy]benzene
CID 22983698
4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile
CID 7707174
4-[(4-cyanophenoxy)methyl]benzamide
CID 11831905
4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)benzonitrile
CID 61398915
1-(bromomethyl)-4-[(4-propan-2-ylphenyl)methoxy]benzene
CID 43141529

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(bromomethyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[4-(bromomethyl)phenoxy]methyl]benzonitrile (CID 43141537) is 4-[[4-(bromomethyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(bromomethyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(bromomethyl)phenoxy]methyl]benzonitrile is N#Cc1ccc(COc2ccc(CBr)cc2)cc1.
What is the InChIKey of 4-[[4-(bromomethyl)phenoxy]methyl]benzonitrile?
The InChIKey is JJRXHJKSZJAQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO/c16-9-12-5-7-15(8-6-12)18-11-14-3-1-13(10-17)2-4-14/h1-8H,9,11H2.
What are the key properties of 4-[[4-(bromomethyl)phenoxy]methyl]benzonitrile?
4-[[4-(bromomethyl)phenoxy]methyl]benzonitrile has a molecular weight of 302.17 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(bromomethyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 43141537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).