3-bromo-4-[3-(methoxymethyl)phenoxy]benzonitrile

C15H12BrNO2 — CID 82804116

IUPAC3-bromo-4-[3-(methoxymethyl)phenoxy]benzonitrile
SMILESCOCc1cccc(Oc2ccc(C#N)cc2Br)c1
InChIInChI=1S/C15H12BrNO2/c1-18-10-12-3-2-4-13(7-12)19-15-6-5-11(9-17)8-14(15)16/h2-8H,10H2,1H3
InChIKeyYXVGHGBWEBBMAQ-UHFFFAOYSA-N
MW318.17 g/mol
LogP4.26
Rot. Bonds4

About 3-bromo-4-[3-(methoxymethyl)phenoxy]benzonitrile

3-bromo-4-[3-(methoxymethyl)phenoxy]benzonitrile (PubChem CID 82804116) has the molecular formula C15H12BrNO2 and a molecular weight of 318.17 g/mol. Its IUPAC name is 3-bromo-4-[3-(methoxymethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[3-(methoxymethyl)phenoxy]benzonitrile
PubChem CID82804116
Molecular FormulaC15H12BrNO2
Molecular Weight318.17 g/mol
Exact Mass317.01
IUPAC Name3-bromo-4-[3-(methoxymethyl)phenoxy]benzonitrile
SMILESCOCc1cccc(Oc2ccc(C#N)cc2Br)c1
InChIInChI=1S/C15H12BrNO2/c1-18-10-12-3-2-4-13(7-12)19-15-6-5-11(9-17)8-14(15)16/h2-8H,10H2,1H3
InChIKeyYXVGHGBWEBBMAQ-UHFFFAOYSA-N
XLogP4.26
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(2-bromo-4-cyanophenoxy)phenyl]methyl acetate
CID 142469752
2-bromo-4-(chloromethyl)-1-[3-(methoxymethyl)phenoxy]benzene
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3-bromo-4-[3-(methoxymethyl)phenoxy]benzenesulfonamide
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4-(3-amino-4-methoxyphenoxy)-3-bromobenzonitrile
CID 103202022
3-bromo-4-(3,5-dimethylphenoxy)benzonitrile
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3-bromo-4-[4-(methylamino)phenoxy]benzonitrile
CID 82801460
3-[3-(chloromethyl)phenoxy]-4-methylbenzonitrile
CID 107659207
3-bromo-4-(2-bromo-4-methylphenoxy)benzonitrile
CID 82798072
[2-[3-(methoxymethyl)phenoxy]-5-methylphenyl]methanamine
CID 107926521
3-bromo-4-(2-fluoro-3-methylphenoxy)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[3-(methoxymethyl)phenoxy]benzonitrile?
The IUPAC name of 3-bromo-4-[3-(methoxymethyl)phenoxy]benzonitrile (CID 82804116) is 3-bromo-4-[3-(methoxymethyl)phenoxy]benzonitrile.
What is the SMILES notation for 3-bromo-4-[3-(methoxymethyl)phenoxy]benzonitrile?
The canonical SMILES for 3-bromo-4-[3-(methoxymethyl)phenoxy]benzonitrile is COCc1cccc(Oc2ccc(C#N)cc2Br)c1.
What is the InChIKey of 3-bromo-4-[3-(methoxymethyl)phenoxy]benzonitrile?
The InChIKey is YXVGHGBWEBBMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2/c1-18-10-12-3-2-4-13(7-12)19-15-6-5-11(9-17)8-14(15)16/h2-8H,10H2,1H3.
What are the key properties of 3-bromo-4-[3-(methoxymethyl)phenoxy]benzonitrile?
3-bromo-4-[3-(methoxymethyl)phenoxy]benzonitrile has a molecular weight of 318.17 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[3-(methoxymethyl)phenoxy]benzonitrile is sourced from PubChem (CID 82804116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).