(4-bromo-2-cyanophenyl) 3,3-dimethylbutanoate

C13H14BrNO2 — CID 90986250

IUPAC(4-bromo-2-cyanophenyl) 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)Oc1ccc(Br)cc1C#N
InChIInChI=1S/C13H14BrNO2/c1-13(2,3)7-12(16)17-11-5-4-10(14)6-9(11)8-15/h4-6H,7H2,1-3H3
InChIKeyVQXAAFDLUZWHPG-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.66
Rot. Bonds2

About (4-bromo-2-cyanophenyl) 3,3-dimethylbutanoate

(4-bromo-2-cyanophenyl) 3,3-dimethylbutanoate (PubChem CID 90986250) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is (4-bromo-2-cyanophenyl) 3,3-dimethylbutanoate.

Molecular Properties

Compound Name(4-bromo-2-cyanophenyl) 3,3-dimethylbutanoate
PubChem CID90986250
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name(4-bromo-2-cyanophenyl) 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)Oc1ccc(Br)cc1C#N
InChIInChI=1S/C13H14BrNO2/c1-13(2,3)7-12(16)17-11-5-4-10(14)6-9(11)8-15/h4-6H,7H2,1-3H3
InChIKeyVQXAAFDLUZWHPG-UHFFFAOYSA-N
XLogP3.66
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(2-methylpropan-2-yl)oxy]benzonitrile
CID 114891006
2-(4-bromo-2-cyanophenoxy)butanoic acid
CID 83145907
ethyl 2-(4-bromo-2-cyanophenoxy)-2,2-difluoroacetate
CID 83146122
3-(4-bromo-2-cyanophenoxy)-2-methylpropanamide
CID 83144792
2-(4-bromo-2-cyanophenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 80604720
5-bromo-2-pentan-3-yloxybenzonitrile
CID 83146232
2-(4-bromo-2-cyanophenoxy)-3-methylbutanehydrazide
CID 83145468
methyl 2-(5-bromo-2-cyanophenoxy)acetate
CID 163353823
tert-butyl N-[1-(4-bromo-2-cyanophenoxy)-2,4-dimethylpentan-2-yl]carbamate
CID 147484149
2-(4-bromo-2-cyanophenoxy)-N-pentan-3-ylpropanamide
CID 83145925
5-bromo-2-(3-methylbutoxy)benzonitrile
CID 83146127
N-(4-bromo-2-cyanophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112602644

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-cyanophenyl) 3,3-dimethylbutanoate?
The IUPAC name of (4-bromo-2-cyanophenyl) 3,3-dimethylbutanoate (CID 90986250) is (4-bromo-2-cyanophenyl) 3,3-dimethylbutanoate.
What is the SMILES notation for (4-bromo-2-cyanophenyl) 3,3-dimethylbutanoate?
The canonical SMILES for (4-bromo-2-cyanophenyl) 3,3-dimethylbutanoate is CC(C)(C)CC(=O)Oc1ccc(Br)cc1C#N.
What is the InChIKey of (4-bromo-2-cyanophenyl) 3,3-dimethylbutanoate?
The InChIKey is VQXAAFDLUZWHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-13(2,3)7-12(16)17-11-5-4-10(14)6-9(11)8-15/h4-6H,7H2,1-3H3.
What are the key properties of (4-bromo-2-cyanophenyl) 3,3-dimethylbutanoate?
(4-bromo-2-cyanophenyl) 3,3-dimethylbutanoate has a molecular weight of 296.16 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-cyanophenyl) 3,3-dimethylbutanoate is sourced from PubChem (CID 90986250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).