2-bromo-6-(3-methoxy-3-methylbutoxy)benzonitrile

C13H16BrNO2 — CID 106665631

IUPAC2-bromo-6-(3-methoxy-3-methylbutoxy)benzonitrile
SMILESCOC(C)(C)CCOc1cccc(Br)c1C#N
InChIInChI=1S/C13H16BrNO2/c1-13(2,16-3)7-8-17-12-6-4-5-11(14)10(12)9-15/h4-6H,7-8H2,1-3H3
InChIKeyNGJFQFLYSQHRON-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.51
Rot. Bonds5

About 2-bromo-6-(3-methoxy-3-methylbutoxy)benzonitrile

2-bromo-6-(3-methoxy-3-methylbutoxy)benzonitrile (PubChem CID 106665631) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 2-bromo-6-(3-methoxy-3-methylbutoxy)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(3-methoxy-3-methylbutoxy)benzonitrile
PubChem CID106665631
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name2-bromo-6-(3-methoxy-3-methylbutoxy)benzonitrile
SMILESCOC(C)(C)CCOc1cccc(Br)c1C#N
InChIInChI=1S/C13H16BrNO2/c1-13(2,16-3)7-8-17-12-6-4-5-11(14)10(12)9-15/h4-6H,7-8H2,1-3H3
InChIKeyNGJFQFLYSQHRON-UHFFFAOYSA-N
XLogP3.51
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-bromo-6-(3-methoxy-3-methylbutoxy)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-6-(4-methylpentoxy)benzonitrile
CID 114881587
2-bromo-3-(3-methoxy-3-methylbutoxy)pyridine
CID 102975066
6-amino-2-cyano-3-(3-methoxy-3-methylbutoxy)benzenesulfonamide
CID 150003740
2-(3,3-dimethylbutoxy)-6-fluorobenzonitrile
CID 79513134
2-(3-methoxy-3-methylbutoxy)benzaldehyde
CID 103033818
4-(2-bromophenoxy)-2,2-dimethylbutanenitrile
CID 65253439
2-chloro-6-(3-methoxy-3-methylbutoxy)aniline
CID 106664854
[2-(3-methoxy-3-methylbutoxy)phenyl]methanol
CID 102975241
1-bromo-2-(3,3-dimethylbutoxy)benzene
CID 63530273
2-bromo-6-(2-bromophenoxy)benzonitrile
CID 114881565
(1S)-1-[2-methoxy-6-(3-methoxy-3-methylbutoxy)phenyl]ethanamine
CID 106665907
2,6-dibromobenzonitrile
CID 12683209

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3-methoxy-3-methylbutoxy)benzonitrile?
The IUPAC name of 2-bromo-6-(3-methoxy-3-methylbutoxy)benzonitrile (CID 106665631) is 2-bromo-6-(3-methoxy-3-methylbutoxy)benzonitrile.
What is the SMILES notation for 2-bromo-6-(3-methoxy-3-methylbutoxy)benzonitrile?
The canonical SMILES for 2-bromo-6-(3-methoxy-3-methylbutoxy)benzonitrile is COC(C)(C)CCOc1cccc(Br)c1C#N.
What is the InChIKey of 2-bromo-6-(3-methoxy-3-methylbutoxy)benzonitrile?
The InChIKey is NGJFQFLYSQHRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-13(2,16-3)7-8-17-12-6-4-5-11(14)10(12)9-15/h4-6H,7-8H2,1-3H3.
What are the key properties of 2-bromo-6-(3-methoxy-3-methylbutoxy)benzonitrile?
2-bromo-6-(3-methoxy-3-methylbutoxy)benzonitrile has a molecular weight of 298.18 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(3-methoxy-3-methylbutoxy)benzonitrile is sourced from PubChem (CID 106665631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).