2-(3-bromo-2,2,6,7-tetramethylcycloheptyl)acetonitrile

C13H22BrN — CID 123599958

IUPAC2-(3-bromo-2,2,6,7-tetramethylcycloheptyl)acetonitrile
SMILESCC1CCC(Br)C(C)(C)C(CC#N)C1C
InChIInChI=1S/C13H22BrN/c1-9-5-6-12(14)13(3,4)11(7-8-15)10(9)2/h9-12H,5-7H2,1-4H3
InChIKeyJABJCMCGEGILQY-UHFFFAOYSA-N
MW272.23 g/mol
LogP4.37
Rot. Bonds1

About 2-(3-bromo-2,2,6,7-tetramethylcycloheptyl)acetonitrile

2-(3-bromo-2,2,6,7-tetramethylcycloheptyl)acetonitrile (PubChem CID 123599958) has the molecular formula C13H22BrN and a molecular weight of 272.23 g/mol. Its IUPAC name is 2-(3-bromo-2,2,6,7-tetramethylcycloheptyl)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-2,2,6,7-tetramethylcycloheptyl)acetonitrile
PubChem CID123599958
Molecular FormulaC13H22BrN
Molecular Weight272.23 g/mol
Exact Mass271.09
IUPAC Name2-(3-bromo-2,2,6,7-tetramethylcycloheptyl)acetonitrile
SMILESCC1CCC(Br)C(C)(C)C(CC#N)C1C
InChIInChI=1S/C13H22BrN/c1-9-5-6-12(14)13(3,4)11(7-8-15)10(9)2/h9-12H,5-7H2,1-4H3
InChIKeyJABJCMCGEGILQY-UHFFFAOYSA-N
XLogP4.37
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(3-bromo-2,2,6,7-tetramethylcycloheptyl)acetonitrile?
The IUPAC name of 2-(3-bromo-2,2,6,7-tetramethylcycloheptyl)acetonitrile (CID 123599958) is 2-(3-bromo-2,2,6,7-tetramethylcycloheptyl)acetonitrile.
What is the SMILES notation for 2-(3-bromo-2,2,6,7-tetramethylcycloheptyl)acetonitrile?
The canonical SMILES for 2-(3-bromo-2,2,6,7-tetramethylcycloheptyl)acetonitrile is CC1CCC(Br)C(C)(C)C(CC#N)C1C.
What is the InChIKey of 2-(3-bromo-2,2,6,7-tetramethylcycloheptyl)acetonitrile?
The InChIKey is JABJCMCGEGILQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN/c1-9-5-6-12(14)13(3,4)11(7-8-15)10(9)2/h9-12H,5-7H2,1-4H3.
What are the key properties of 2-(3-bromo-2,2,6,7-tetramethylcycloheptyl)acetonitrile?
2-(3-bromo-2,2,6,7-tetramethylcycloheptyl)acetonitrile has a molecular weight of 272.23 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,2,6,7-tetramethylcycloheptyl)acetonitrile is sourced from PubChem (CID 123599958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).