2-bromo-6-(3-ethylphenoxy)benzonitrile

C15H12BrNO — CID 114881566

IUPAC2-bromo-6-(3-ethylphenoxy)benzonitrile
SMILESCCc1cccc(Oc2cccc(Br)c2C#N)c1
InChIInChI=1S/C15H12BrNO/c1-2-11-5-3-6-12(9-11)18-15-8-4-7-14(16)13(15)10-17/h3-9H,2H2,1H3
InChIKeyDURZPLCCXUZDQW-UHFFFAOYSA-N
MW302.17 g/mol
LogP4.68
Rot. Bonds3

About 2-bromo-6-(3-ethylphenoxy)benzonitrile

2-bromo-6-(3-ethylphenoxy)benzonitrile (PubChem CID 114881566) has the molecular formula C15H12BrNO and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-bromo-6-(3-ethylphenoxy)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(3-ethylphenoxy)benzonitrile
PubChem CID114881566
Molecular FormulaC15H12BrNO
Molecular Weight302.17 g/mol
Exact Mass301.01
IUPAC Name2-bromo-6-(3-ethylphenoxy)benzonitrile
SMILESCCc1cccc(Oc2cccc(Br)c2C#N)c1
InChIInChI=1S/C15H12BrNO/c1-2-11-5-3-6-12(9-11)18-15-8-4-7-14(16)13(15)10-17/h3-9H,2H2,1H3
InChIKeyDURZPLCCXUZDQW-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

3-(3-ethylphenoxy)benzonitrile
CID 66843456
2-bromo-6-naphthalen-2-yloxybenzonitrile
CID 114881557
2-[4-(aminomethyl)phenoxy]-6-bromobenzonitrile
CID 106485665
2-bromo-6-(2-bromophenoxy)benzonitrile
CID 114881565
3-(3-pentadecylphenoxy)benzene-1,2-dicarbonitrile
CID 18407533
2-[3-(chloromethyl)phenoxy]-6-fluorobenzonitrile
CID 112594505
3-bromo-4-[3-(methoxymethyl)phenoxy]benzonitrile
CID 82804116
2-(3-ethylphenoxy)benzoyl bromide
CID 139662785
2-(4-ethylphenoxy)-6-fluorobenzonitrile
CID 52855348
2-bromo-6-(3-hydroxy-2-methylphenoxy)benzonitrile
CID 114887520
2-amino-5-(3-ethylphenoxy)benzonitrile
CID 113324087
2-(4-amino-2,5-dimethylphenoxy)-6-bromobenzonitrile
CID 114884583

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3-ethylphenoxy)benzonitrile?
The IUPAC name of 2-bromo-6-(3-ethylphenoxy)benzonitrile (CID 114881566) is 2-bromo-6-(3-ethylphenoxy)benzonitrile.
What is the SMILES notation for 2-bromo-6-(3-ethylphenoxy)benzonitrile?
The canonical SMILES for 2-bromo-6-(3-ethylphenoxy)benzonitrile is CCc1cccc(Oc2cccc(Br)c2C#N)c1.
What is the InChIKey of 2-bromo-6-(3-ethylphenoxy)benzonitrile?
The InChIKey is DURZPLCCXUZDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO/c1-2-11-5-3-6-12(9-11)18-15-8-4-7-14(16)13(15)10-17/h3-9H,2H2,1H3.
What are the key properties of 2-bromo-6-(3-ethylphenoxy)benzonitrile?
2-bromo-6-(3-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 2-bromo-6-(3-ethylphenoxy)benzonitrile is sourced from PubChem (CID 114881566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).