2-[(1R,3S)-3-bromo-2,2,6-trimethylcyclohexyl]acetonitrile

C11H18BrN — CID 56959175

IUPAC2-[(1R,3S)-3-bromo-2,2,6-trimethylcyclohexyl]acetonitrile
SMILESCC1CC[C@H](Br)C(C)(C)[C@@H]1CC#N
InChIInChI=1S/C11H18BrN/c1-8-4-5-10(12)11(2,3)9(8)6-7-13/h8-10H,4-6H2,1-3H3/t8?,9-,10+/m1/s1
InChIKeySHEIUDOYNDVZJU-XVBQNVSMSA-N
MW244.18 g/mol
LogP3.74
Rot. Bonds1

About 2-[(1R,3S)-3-bromo-2,2,6-trimethylcyclohexyl]acetonitrile

2-[(1R,3S)-3-bromo-2,2,6-trimethylcyclohexyl]acetonitrile (PubChem CID 56959175) has the molecular formula C11H18BrN and a molecular weight of 244.18 g/mol. Its IUPAC name is 2-[(1R,3S)-3-bromo-2,2,6-trimethylcyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,3S)-3-bromo-2,2,6-trimethylcyclohexyl]acetonitrile
PubChem CID56959175
Molecular FormulaC11H18BrN
Molecular Weight244.18 g/mol
Exact Mass243.06
IUPAC Name2-[(1R,3S)-3-bromo-2,2,6-trimethylcyclohexyl]acetonitrile
SMILESCC1CC[C@H](Br)C(C)(C)[C@@H]1CC#N
InChIInChI=1S/C11H18BrN/c1-8-4-5-10(12)11(2,3)9(8)6-7-13/h8-10H,4-6H2,1-3H3/t8?,9-,10+/m1/s1
InChIKeySHEIUDOYNDVZJU-XVBQNVSMSA-N
XLogP3.74
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.18
LogP ≤ 53.74
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-[(1R,3S)-3-bromo-2,2,6-trimethylcyclohexyl]acetonitrile?
The IUPAC name of 2-[(1R,3S)-3-bromo-2,2,6-trimethylcyclohexyl]acetonitrile (CID 56959175) is 2-[(1R,3S)-3-bromo-2,2,6-trimethylcyclohexyl]acetonitrile.
What is the SMILES notation for 2-[(1R,3S)-3-bromo-2,2,6-trimethylcyclohexyl]acetonitrile?
The canonical SMILES for 2-[(1R,3S)-3-bromo-2,2,6-trimethylcyclohexyl]acetonitrile is CC1CC[C@H](Br)C(C)(C)[C@@H]1CC#N.
What is the InChIKey of 2-[(1R,3S)-3-bromo-2,2,6-trimethylcyclohexyl]acetonitrile?
The InChIKey is SHEIUDOYNDVZJU-XVBQNVSMSA-N. The full InChI is InChI=1S/C11H18BrN/c1-8-4-5-10(12)11(2,3)9(8)6-7-13/h8-10H,4-6H2,1-3H3/t8?,9-,10+/m1/s1.
What are the key properties of 2-[(1R,3S)-3-bromo-2,2,6-trimethylcyclohexyl]acetonitrile?
2-[(1R,3S)-3-bromo-2,2,6-trimethylcyclohexyl]acetonitrile has a molecular weight of 244.18 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-3-bromo-2,2,6-trimethylcyclohexyl]acetonitrile is sourced from PubChem (CID 56959175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).