[4-bromo-3-(cyanomethyl)phenyl] 2,2-dimethylpropanoate

C13H14BrNO2 — CID 53232327

IUPAC[4-bromo-3-(cyanomethyl)phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(Br)c(CC#N)c1
InChIInChI=1S/C13H14BrNO2/c1-13(2,3)12(16)17-10-4-5-11(14)9(8-10)6-7-15/h4-5,8H,6H2,1-3H3
InChIKeyJZQPHGHNHNZEED-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.47
Rot. Bonds2

About [4-bromo-3-(cyanomethyl)phenyl] 2,2-dimethylpropanoate

[4-bromo-3-(cyanomethyl)phenyl] 2,2-dimethylpropanoate (PubChem CID 53232327) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is [4-bromo-3-(cyanomethyl)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-bromo-3-(cyanomethyl)phenyl] 2,2-dimethylpropanoate
PubChem CID53232327
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name[4-bromo-3-(cyanomethyl)phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(Br)c(CC#N)c1
InChIInChI=1S/C13H14BrNO2/c1-13(2,3)12(16)17-10-4-5-11(14)9(8-10)6-7-15/h4-5,8H,6H2,1-3H3
InChIKeyJZQPHGHNHNZEED-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-3-(cyanomethyl)phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-bromo-3-(cyanomethyl)phenyl] 2,2-dimethylpropanoate (CID 53232327) is [4-bromo-3-(cyanomethyl)phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-bromo-3-(cyanomethyl)phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-bromo-3-(cyanomethyl)phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(Br)c(CC#N)c1.
What is the InChIKey of [4-bromo-3-(cyanomethyl)phenyl] 2,2-dimethylpropanoate?
The InChIKey is JZQPHGHNHNZEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-13(2,3)12(16)17-10-4-5-11(14)9(8-10)6-7-15/h4-5,8H,6H2,1-3H3.
What are the key properties of [4-bromo-3-(cyanomethyl)phenyl] 2,2-dimethylpropanoate?
[4-bromo-3-(cyanomethyl)phenyl] 2,2-dimethylpropanoate has a molecular weight of 296.16 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-(cyanomethyl)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 53232327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).