(3-bromo-3-cyano-2,2-dimethylpropyl) hydrogen carbonate

C7H10BrNO3 — CID 88733025

IUPAC(3-bromo-3-cyano-2,2-dimethylpropyl) hydrogen carbonate
SMILESCC(C)(COC(=O)O)C(Br)C#N
InChIInChI=1S/C7H10BrNO3/c1-7(2,5(8)3-9)4-12-6(10)11/h5H,4H2,1-2H3,(H,10,11)
InChIKeyOXNBOJKSRNDEOF-UHFFFAOYSA-N
MW236.06 g/mol
LogP1.99
Rot. Bonds3

About (3-bromo-3-cyano-2,2-dimethylpropyl) hydrogen carbonate

(3-bromo-3-cyano-2,2-dimethylpropyl) hydrogen carbonate (PubChem CID 88733025) has the molecular formula C7H10BrNO3 and a molecular weight of 236.06 g/mol. Its IUPAC name is (3-bromo-3-cyano-2,2-dimethylpropyl) hydrogen carbonate.

Molecular Properties

Compound Name(3-bromo-3-cyano-2,2-dimethylpropyl) hydrogen carbonate
PubChem CID88733025
Molecular FormulaC7H10BrNO3
Molecular Weight236.06 g/mol
Exact Mass234.98
IUPAC Name(3-bromo-3-cyano-2,2-dimethylpropyl) hydrogen carbonate
SMILESCC(C)(COC(=O)O)C(Br)C#N
InChIInChI=1S/C7H10BrNO3/c1-7(2,5(8)3-9)4-12-6(10)11/h5H,4H2,1-2H3,(H,10,11)
InChIKeyOXNBOJKSRNDEOF-UHFFFAOYSA-N
XLogP1.99
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.06
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-3-cyano-2,2-dimethylpropyl) hydrogen carbonate?
The IUPAC name of (3-bromo-3-cyano-2,2-dimethylpropyl) hydrogen carbonate (CID 88733025) is (3-bromo-3-cyano-2,2-dimethylpropyl) hydrogen carbonate.
What is the SMILES notation for (3-bromo-3-cyano-2,2-dimethylpropyl) hydrogen carbonate?
The canonical SMILES for (3-bromo-3-cyano-2,2-dimethylpropyl) hydrogen carbonate is CC(C)(COC(=O)O)C(Br)C#N.
What is the InChIKey of (3-bromo-3-cyano-2,2-dimethylpropyl) hydrogen carbonate?
The InChIKey is OXNBOJKSRNDEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrNO3/c1-7(2,5(8)3-9)4-12-6(10)11/h5H,4H2,1-2H3,(H,10,11).
What are the key properties of (3-bromo-3-cyano-2,2-dimethylpropyl) hydrogen carbonate?
(3-bromo-3-cyano-2,2-dimethylpropyl) hydrogen carbonate has a molecular weight of 236.06 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-3-cyano-2,2-dimethylpropyl) hydrogen carbonate is sourced from PubChem (CID 88733025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).