2-bromo-2-(1-cyanocyclohexyl)butanoic acid

C11H16BrNO2 — CID 70504606

IUPAC2-bromo-2-(1-cyanocyclohexyl)butanoic acid
SMILESCCC(Br)(C(=O)O)C1(C#N)CCCCC1
InChIInChI=1S/C11H16BrNO2/c1-2-11(12,9(14)15)10(8-13)6-4-3-5-7-10/h2-7H2,1H3,(H,14,15)
InChIKeyZOUKSOUAQLBYHT-UHFFFAOYSA-N
MW274.16 g/mol
LogP3.09
Rot. Bonds3

About 2-bromo-2-(1-cyanocyclohexyl)butanoic acid

2-bromo-2-(1-cyanocyclohexyl)butanoic acid (PubChem CID 70504606) has the molecular formula C11H16BrNO2 and a molecular weight of 274.16 g/mol. Its IUPAC name is 2-bromo-2-(1-cyanocyclohexyl)butanoic acid.

Molecular Properties

Compound Name2-bromo-2-(1-cyanocyclohexyl)butanoic acid
PubChem CID70504606
Molecular FormulaC11H16BrNO2
Molecular Weight274.16 g/mol
Exact Mass273.04
IUPAC Name2-bromo-2-(1-cyanocyclohexyl)butanoic acid
SMILESCCC(Br)(C(=O)O)C1(C#N)CCCCC1
InChIInChI=1S/C11H16BrNO2/c1-2-11(12,9(14)15)10(8-13)6-4-3-5-7-10/h2-7H2,1H3,(H,14,15)
InChIKeyZOUKSOUAQLBYHT-UHFFFAOYSA-N
XLogP3.09
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 53.09
H-Bond Donors ≤ 51
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 2-bromo-2-(1-cyanocyclohexyl)butanoic acid?
The IUPAC name of 2-bromo-2-(1-cyanocyclohexyl)butanoic acid (CID 70504606) is 2-bromo-2-(1-cyanocyclohexyl)butanoic acid.
What is the SMILES notation for 2-bromo-2-(1-cyanocyclohexyl)butanoic acid?
The canonical SMILES for 2-bromo-2-(1-cyanocyclohexyl)butanoic acid is CCC(Br)(C(=O)O)C1(C#N)CCCCC1.
What is the InChIKey of 2-bromo-2-(1-cyanocyclohexyl)butanoic acid?
The InChIKey is ZOUKSOUAQLBYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2/c1-2-11(12,9(14)15)10(8-13)6-4-3-5-7-10/h2-7H2,1H3,(H,14,15).
What are the key properties of 2-bromo-2-(1-cyanocyclohexyl)butanoic acid?
2-bromo-2-(1-cyanocyclohexyl)butanoic acid has a molecular weight of 274.16 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(1-cyanocyclohexyl)butanoic acid is sourced from PubChem (CID 70504606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).