2-[4-(bromomethyl)phenoxy]-2-(2-chlorophenyl)acetonitrile

C15H11BrClNO — CID 19385590

IUPAC2-[4-(bromomethyl)phenoxy]-2-(2-chlorophenyl)acetonitrile
SMILESN#CC(Oc1ccc(CBr)cc1)c1ccccc1Cl
InChIInChI=1S/C15H11BrClNO/c16-9-11-5-7-12(8-6-11)19-15(10-18)13-3-1-2-4-14(13)17/h1-8,15H,9H2
InChIKeyHPLRWXXDOGGSMC-UHFFFAOYSA-N
MW336.62 g/mol
LogP4.88
Rot. Bonds4

About 2-[4-(bromomethyl)phenoxy]-2-(2-chlorophenyl)acetonitrile

2-[4-(bromomethyl)phenoxy]-2-(2-chlorophenyl)acetonitrile (PubChem CID 19385590) has the molecular formula C15H11BrClNO and a molecular weight of 336.62 g/mol. Its IUPAC name is 2-[4-(bromomethyl)phenoxy]-2-(2-chlorophenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-(bromomethyl)phenoxy]-2-(2-chlorophenyl)acetonitrile
PubChem CID19385590
Molecular FormulaC15H11BrClNO
Molecular Weight336.62 g/mol
Exact Mass334.97
IUPAC Name2-[4-(bromomethyl)phenoxy]-2-(2-chlorophenyl)acetonitrile
SMILESN#CC(Oc1ccc(CBr)cc1)c1ccccc1Cl
InChIInChI=1S/C15H11BrClNO/c16-9-11-5-7-12(8-6-11)19-15(10-18)13-3-1-2-4-14(13)17/h1-8,15H,9H2
InChIKeyHPLRWXXDOGGSMC-UHFFFAOYSA-N
XLogP4.88
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.62
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)phenoxy]-2-(2-chlorophenyl)acetonitrile?
The IUPAC name of 2-[4-(bromomethyl)phenoxy]-2-(2-chlorophenyl)acetonitrile (CID 19385590) is 2-[4-(bromomethyl)phenoxy]-2-(2-chlorophenyl)acetonitrile.
What is the SMILES notation for 2-[4-(bromomethyl)phenoxy]-2-(2-chlorophenyl)acetonitrile?
The canonical SMILES for 2-[4-(bromomethyl)phenoxy]-2-(2-chlorophenyl)acetonitrile is N#CC(Oc1ccc(CBr)cc1)c1ccccc1Cl.
What is the InChIKey of 2-[4-(bromomethyl)phenoxy]-2-(2-chlorophenyl)acetonitrile?
The InChIKey is HPLRWXXDOGGSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClNO/c16-9-11-5-7-12(8-6-11)19-15(10-18)13-3-1-2-4-14(13)17/h1-8,15H,9H2.
What are the key properties of 2-[4-(bromomethyl)phenoxy]-2-(2-chlorophenyl)acetonitrile?
2-[4-(bromomethyl)phenoxy]-2-(2-chlorophenyl)acetonitrile has a molecular weight of 336.62 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)phenoxy]-2-(2-chlorophenyl)acetonitrile is sourced from PubChem (CID 19385590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).