4-[2-(4-bromophenyl)-2-methoxyethyl]benzonitrile

C16H14BrNO — CID 146168388

IUPAC4-[2-(4-bromophenyl)-2-methoxyethyl]benzonitrile
SMILESCOC(Cc1ccc(C#N)cc1)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrNO/c1-19-16(14-6-8-15(17)9-7-14)10-12-2-4-13(11-18)5-3-12/h2-9,16H,10H2,1H3
InChIKeyIWSHKSAOTVSUIJ-UHFFFAOYSA-N
MW316.20 g/mol
LogP4.25
Rot. Bonds4

About 4-[2-(4-bromophenyl)-2-methoxyethyl]benzonitrile

4-[2-(4-bromophenyl)-2-methoxyethyl]benzonitrile (PubChem CID 146168388) has the molecular formula C16H14BrNO and a molecular weight of 316.20 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)-2-methoxyethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)-2-methoxyethyl]benzonitrile
PubChem CID146168388
Molecular FormulaC16H14BrNO
Molecular Weight316.20 g/mol
Exact Mass315.03
IUPAC Name4-[2-(4-bromophenyl)-2-methoxyethyl]benzonitrile
SMILESCOC(Cc1ccc(C#N)cc1)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrNO/c1-19-16(14-6-8-15(17)9-7-14)10-12-2-4-13(11-18)5-3-12/h2-9,16H,10H2,1H3
InChIKeyIWSHKSAOTVSUIJ-UHFFFAOYSA-N
XLogP4.25
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile
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ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate
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4-(2-hydroxypropyl)benzonitrile
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CID 82140089
1-bromo-4-[1-(4-bromophenyl)propan-2-yl]benzene
CID 11221951
4-[1,3-bis(4-bromophenyl)prop-2-enylsulfanylmethyl]benzonitrile
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4-[2-phenyl-1-(2,2,6,6-tetramethylpiperidin-1-yl)oxyethyl]benzonitrile
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4-(1,2-dibromoethyl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)-2-methoxyethyl]benzonitrile?
The IUPAC name of 4-[2-(4-bromophenyl)-2-methoxyethyl]benzonitrile (CID 146168388) is 4-[2-(4-bromophenyl)-2-methoxyethyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-bromophenyl)-2-methoxyethyl]benzonitrile?
The canonical SMILES for 4-[2-(4-bromophenyl)-2-methoxyethyl]benzonitrile is COC(Cc1ccc(C#N)cc1)c1ccc(Br)cc1.
What is the InChIKey of 4-[2-(4-bromophenyl)-2-methoxyethyl]benzonitrile?
The InChIKey is IWSHKSAOTVSUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO/c1-19-16(14-6-8-15(17)9-7-14)10-12-2-4-13(11-18)5-3-12/h2-9,16H,10H2,1H3.
What are the key properties of 4-[2-(4-bromophenyl)-2-methoxyethyl]benzonitrile?
4-[2-(4-bromophenyl)-2-methoxyethyl]benzonitrile has a molecular weight of 316.20 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)-2-methoxyethyl]benzonitrile is sourced from PubChem (CID 146168388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).