3-bromo-5-(2-ethylphenoxy)benzonitrile

C15H12BrNO — CID 102817958

IUPAC3-bromo-5-(2-ethylphenoxy)benzonitrile
SMILESCCc1ccccc1Oc1cc(Br)cc(C#N)c1
InChIInChI=1S/C15H12BrNO/c1-2-12-5-3-4-6-15(12)18-14-8-11(10-17)7-13(16)9-14/h3-9H,2H2,1H3
InChIKeyUKDJVNLFCPKJIT-UHFFFAOYSA-N
MW302.17 g/mol
LogP4.68
Rot. Bonds3

About 3-bromo-5-(2-ethylphenoxy)benzonitrile

3-bromo-5-(2-ethylphenoxy)benzonitrile (PubChem CID 102817958) has the molecular formula C15H12BrNO and a molecular weight of 302.17 g/mol. Its IUPAC name is 3-bromo-5-(2-ethylphenoxy)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(2-ethylphenoxy)benzonitrile
PubChem CID102817958
Molecular FormulaC15H12BrNO
Molecular Weight302.17 g/mol
Exact Mass301.01
IUPAC Name3-bromo-5-(2-ethylphenoxy)benzonitrile
SMILESCCc1ccccc1Oc1cc(Br)cc(C#N)c1
InChIInChI=1S/C15H12BrNO/c1-2-12-5-3-4-6-15(12)18-14-8-11(10-17)7-13(16)9-14/h3-9H,2H2,1H3
InChIKeyUKDJVNLFCPKJIT-UHFFFAOYSA-N
XLogP4.68
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-ethylphenoxy)-3,5-difluorobenzonitrile
CID 81282911
3-bromo-5-[(2-bromophenyl)methoxy]benzonitrile
CID 102818236
4-(2-ethylphenoxy)-3-methylbenzonitrile
CID 63513090
3-bromo-5-(4-methylsulfonylphenoxy)benzonitrile
CID 102817989
3-ethoxy-5-(2-ethylphenoxy)aniline
CID 80747947
3-bromo-5-[4-(hydroxymethyl)phenoxy]benzonitrile
CID 102818046
2-bromo-1-(bromomethyl)-4-(2-ethylphenoxy)benzene
CID 114060623
4-[3-(4-cyanophenoxy)-4-ethylphenoxy]benzonitrile
CID 19038454
3-(2-ethylphenoxy)-5-methylaniline
CID 112648419
5-amino-2-(2-ethylphenoxy)benzonitrile
CID 61295805
3-[(2-ethylphenoxy)methyl]benzonitrile
CID 39158687
3-bromo-5-(4-methoxy-3-nitrophenoxy)benzonitrile
CID 103201676

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-ethylphenoxy)benzonitrile?
The IUPAC name of 3-bromo-5-(2-ethylphenoxy)benzonitrile (CID 102817958) is 3-bromo-5-(2-ethylphenoxy)benzonitrile.
What is the SMILES notation for 3-bromo-5-(2-ethylphenoxy)benzonitrile?
The canonical SMILES for 3-bromo-5-(2-ethylphenoxy)benzonitrile is CCc1ccccc1Oc1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-(2-ethylphenoxy)benzonitrile?
The InChIKey is UKDJVNLFCPKJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO/c1-2-12-5-3-4-6-15(12)18-14-8-11(10-17)7-13(16)9-14/h3-9H,2H2,1H3.
What are the key properties of 3-bromo-5-(2-ethylphenoxy)benzonitrile?
3-bromo-5-(2-ethylphenoxy)benzonitrile has a molecular weight of 302.17 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-ethylphenoxy)benzonitrile is sourced from PubChem (CID 102817958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).