3-(3-bromo-2,2-dimethylpropoxy)-5-methoxybenzonitrile

C13H16BrNO2 — CID 103566652

IUPAC3-(3-bromo-2,2-dimethylpropoxy)-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(OCC(C)(C)CBr)c1
InChIInChI=1S/C13H16BrNO2/c1-13(2,8-14)9-17-12-5-10(7-15)4-11(6-12)16-3/h4-6H,8-9H2,1-3H3
InChIKeyKWOCXDGVVQXPAG-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.37
Rot. Bonds5

About 3-(3-bromo-2,2-dimethylpropoxy)-5-methoxybenzonitrile

3-(3-bromo-2,2-dimethylpropoxy)-5-methoxybenzonitrile (PubChem CID 103566652) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-(3-bromo-2,2-dimethylpropoxy)-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-(3-bromo-2,2-dimethylpropoxy)-5-methoxybenzonitrile
PubChem CID103566652
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name3-(3-bromo-2,2-dimethylpropoxy)-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(OCC(C)(C)CBr)c1
InChIInChI=1S/C13H16BrNO2/c1-13(2,8-14)9-17-12-5-10(7-15)4-11(6-12)16-3/h4-6H,8-9H2,1-3H3
InChIKeyKWOCXDGVVQXPAG-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-(3-bromo-2,2-dimethylpropoxy)-5-methoxybenzonitrile 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

3-(2-cyanoethoxy)-5-methoxybenzonitrile
CID 103566780
3-methoxy-5-(2-methylpropoxy)benzonitrile
CID 103566832
3-methoxy-5-prop-2-enoxybenzonitrile
CID 103566833
3-methoxy-5-pent-4-ynoxybenzonitrile
CID 103567166
3-[(E)-but-2-enoxy]-5-methoxybenzonitrile
CID 103567035
3-[(3-cyano-5-methoxyphenoxy)methyl]-5-fluorobenzonitrile
CID 103566793
3-methoxy-5-[3-(methylamino)propoxy]benzonitrile
CID 103568078
3-(6-hydroxyhexoxy)-5-methoxybenzonitrile
CID 103577964
1-(3,5-dimethoxyphenoxy)-2-methylpropan-2-ol
CID 60878602
2-(3-cyano-5-methoxyphenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 103566935
3-[3-(tert-butylamino)-2-hydroxypropoxy]-5-methoxybenzonitrile
CID 103566629
4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile
CID 7707174

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,2-dimethylpropoxy)-5-methoxybenzonitrile?
The IUPAC name of 3-(3-bromo-2,2-dimethylpropoxy)-5-methoxybenzonitrile (CID 103566652) is 3-(3-bromo-2,2-dimethylpropoxy)-5-methoxybenzonitrile.
What is the SMILES notation for 3-(3-bromo-2,2-dimethylpropoxy)-5-methoxybenzonitrile?
The canonical SMILES for 3-(3-bromo-2,2-dimethylpropoxy)-5-methoxybenzonitrile is COc1cc(C#N)cc(OCC(C)(C)CBr)c1.
What is the InChIKey of 3-(3-bromo-2,2-dimethylpropoxy)-5-methoxybenzonitrile?
The InChIKey is KWOCXDGVVQXPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-13(2,8-14)9-17-12-5-10(7-15)4-11(6-12)16-3/h4-6H,8-9H2,1-3H3.
What are the key properties of 3-(3-bromo-2,2-dimethylpropoxy)-5-methoxybenzonitrile?
3-(3-bromo-2,2-dimethylpropoxy)-5-methoxybenzonitrile has a molecular weight of 298.18 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,2-dimethylpropoxy)-5-methoxybenzonitrile is sourced from PubChem (CID 103566652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).