2-[5-bromo-3-(cyanomethyl)-2-phenylmethoxyphenyl]acetonitrile

C17H13BrN2O — CID 123197121

IUPAC2-[5-bromo-3-(cyanomethyl)-2-phenylmethoxyphenyl]acetonitrile
SMILESN#CCc1cc(Br)cc(CC#N)c1OCc1ccccc1
InChIInChI=1S/C17H13BrN2O/c18-16-10-14(6-8-19)17(15(11-16)7-9-20)21-12-13-4-2-1-3-5-13/h1-5,10-11H,6-7,12H2
InChIKeyYSUHOZFPURJXJS-UHFFFAOYSA-N
MW341.21 g/mol
LogP4.16
Rot. Bonds5

About 2-[5-bromo-3-(cyanomethyl)-2-phenylmethoxyphenyl]acetonitrile

2-[5-bromo-3-(cyanomethyl)-2-phenylmethoxyphenyl]acetonitrile (PubChem CID 123197121) has the molecular formula C17H13BrN2O and a molecular weight of 341.21 g/mol. Its IUPAC name is 2-[5-bromo-3-(cyanomethyl)-2-phenylmethoxyphenyl]acetonitrile.

Molecular Properties

Compound Name2-[5-bromo-3-(cyanomethyl)-2-phenylmethoxyphenyl]acetonitrile
PubChem CID123197121
Molecular FormulaC17H13BrN2O
Molecular Weight341.21 g/mol
Exact Mass340.02
IUPAC Name2-[5-bromo-3-(cyanomethyl)-2-phenylmethoxyphenyl]acetonitrile
SMILESN#CCc1cc(Br)cc(CC#N)c1OCc1ccccc1
InChIInChI=1S/C17H13BrN2O/c18-16-10-14(6-8-19)17(15(11-16)7-9-20)21-12-13-4-2-1-3-5-13/h1-5,10-11H,6-7,12H2
InChIKeyYSUHOZFPURJXJS-UHFFFAOYSA-N
XLogP4.16
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-2-phenylmethoxyphenyl)acetonitrile
CID 22675467
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
5-bromo-1-(chloromethyl)-3-methoxy-2-phenylmethoxybenzene
CID 146277743
5-bromo-1-methoxy-3-methyl-2-phenylmethoxybenzene
CID 67273337
2-(5-bromo-2,3-dimethoxyphenyl)acetonitrile
CID 10400157
2-(7-bromo-4-phenylmethoxy-1H-indol-3-yl)acetonitrile
CID 10947826
3,5-difluoro-4-phenylmethoxybenzonitrile
CID 57445722
(3-bromo-2-phenylmethoxyphenyl)methanamine;hydrochloride
CID 91799383
5-bromo-3-phenylmethoxybenzene-1,2-diol
CID 86049780
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]cyclohexanamine
CID 17156891
3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile
CID 115962300
4-bromo-2-ethyl-1-phenylmethoxybenzene;ethane
CID 144758228

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-(cyanomethyl)-2-phenylmethoxyphenyl]acetonitrile?
The IUPAC name of 2-[5-bromo-3-(cyanomethyl)-2-phenylmethoxyphenyl]acetonitrile (CID 123197121) is 2-[5-bromo-3-(cyanomethyl)-2-phenylmethoxyphenyl]acetonitrile.
What is the SMILES notation for 2-[5-bromo-3-(cyanomethyl)-2-phenylmethoxyphenyl]acetonitrile?
The canonical SMILES for 2-[5-bromo-3-(cyanomethyl)-2-phenylmethoxyphenyl]acetonitrile is N#CCc1cc(Br)cc(CC#N)c1OCc1ccccc1.
What is the InChIKey of 2-[5-bromo-3-(cyanomethyl)-2-phenylmethoxyphenyl]acetonitrile?
The InChIKey is YSUHOZFPURJXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O/c18-16-10-14(6-8-19)17(15(11-16)7-9-20)21-12-13-4-2-1-3-5-13/h1-5,10-11H,6-7,12H2.
What are the key properties of 2-[5-bromo-3-(cyanomethyl)-2-phenylmethoxyphenyl]acetonitrile?
2-[5-bromo-3-(cyanomethyl)-2-phenylmethoxyphenyl]acetonitrile has a molecular weight of 341.21 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-3-(cyanomethyl)-2-phenylmethoxyphenyl]acetonitrile is sourced from PubChem (CID 123197121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).