2-(2-tert-butyl-1-hydroxycyclohexyl)acetonitrile

C12H21NO — CID 79118971

IUPAC2-(2-tert-butyl-1-hydroxycyclohexyl)acetonitrile
SMILESCC(C)(C)C1CCCCC1(O)CC#N
InChIInChI=1S/C12H21NO/c1-11(2,3)10-6-4-5-7-12(10,14)8-9-13/h10,14H,4-8H2,1-3H3
InChIKeyMYSYPZHJBLHQJW-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.87
Rot. Bonds1

About 2-(2-tert-butyl-1-hydroxycyclohexyl)acetonitrile

2-(2-tert-butyl-1-hydroxycyclohexyl)acetonitrile (PubChem CID 79118971) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 2-(2-tert-butyl-1-hydroxycyclohexyl)acetonitrile.

Molecular Properties

Compound Name2-(2-tert-butyl-1-hydroxycyclohexyl)acetonitrile
PubChem CID79118971
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name2-(2-tert-butyl-1-hydroxycyclohexyl)acetonitrile
SMILESCC(C)(C)C1CCCCC1(O)CC#N
InChIInChI=1S/C12H21NO/c1-11(2,3)10-6-4-5-7-12(10,14)8-9-13/h10,14H,4-8H2,1-3H3
InChIKeyMYSYPZHJBLHQJW-UHFFFAOYSA-N
XLogP2.87
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-1-hydroxycyclohexyl)acetonitrile?
The IUPAC name of 2-(2-tert-butyl-1-hydroxycyclohexyl)acetonitrile (CID 79118971) is 2-(2-tert-butyl-1-hydroxycyclohexyl)acetonitrile.
What is the SMILES notation for 2-(2-tert-butyl-1-hydroxycyclohexyl)acetonitrile?
The canonical SMILES for 2-(2-tert-butyl-1-hydroxycyclohexyl)acetonitrile is CC(C)(C)C1CCCCC1(O)CC#N.
What is the InChIKey of 2-(2-tert-butyl-1-hydroxycyclohexyl)acetonitrile?
The InChIKey is MYSYPZHJBLHQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-11(2,3)10-6-4-5-7-12(10,14)8-9-13/h10,14H,4-8H2,1-3H3.
What are the key properties of 2-(2-tert-butyl-1-hydroxycyclohexyl)acetonitrile?
2-(2-tert-butyl-1-hydroxycyclohexyl)acetonitrile has a molecular weight of 195.31 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-1-hydroxycyclohexyl)acetonitrile is sourced from PubChem (CID 79118971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).