4-bromo-2,2-dimethyloxane-4-carbonitrile

C8H12BrNO — CID 83086923

IUPAC4-bromo-2,2-dimethyloxane-4-carbonitrile
SMILESCC1(C)CC(Br)(C#N)CCO1
InChIInChI=1S/C8H12BrNO/c1-7(2)5-8(9,6-10)3-4-11-7/h3-5H2,1-2H3
InChIKeyLRPCJFNETGDOGP-UHFFFAOYSA-N
MW218.09 g/mol
LogP2.23
Rot. Bonds

About 4-bromo-2,2-dimethyloxane-4-carbonitrile

4-bromo-2,2-dimethyloxane-4-carbonitrile (PubChem CID 83086923) has the molecular formula C8H12BrNO and a molecular weight of 218.09 g/mol. Its IUPAC name is 4-bromo-2,2-dimethyloxane-4-carbonitrile.

Molecular Properties

Compound Name4-bromo-2,2-dimethyloxane-4-carbonitrile
PubChem CID83086923
Molecular FormulaC8H12BrNO
Molecular Weight218.09 g/mol
Exact Mass217.01
IUPAC Name4-bromo-2,2-dimethyloxane-4-carbonitrile
SMILESCC1(C)CC(Br)(C#N)CCO1
InChIInChI=1S/C8H12BrNO/c1-7(2)5-8(9,6-10)3-4-11-7/h3-5H2,1-2H3
InChIKeyLRPCJFNETGDOGP-UHFFFAOYSA-N
XLogP2.23
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.09
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-bromo-2,2-dimethyloxane-4-carbonitrile?
The IUPAC name of 4-bromo-2,2-dimethyloxane-4-carbonitrile (CID 83086923) is 4-bromo-2,2-dimethyloxane-4-carbonitrile.
What is the SMILES notation for 4-bromo-2,2-dimethyloxane-4-carbonitrile?
The canonical SMILES for 4-bromo-2,2-dimethyloxane-4-carbonitrile is CC1(C)CC(Br)(C#N)CCO1.
What is the InChIKey of 4-bromo-2,2-dimethyloxane-4-carbonitrile?
The InChIKey is LRPCJFNETGDOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNO/c1-7(2)5-8(9,6-10)3-4-11-7/h3-5H2,1-2H3.
What are the key properties of 4-bromo-2,2-dimethyloxane-4-carbonitrile?
4-bromo-2,2-dimethyloxane-4-carbonitrile has a molecular weight of 218.09 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,2-dimethyloxane-4-carbonitrile is sourced from PubChem (CID 83086923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).