3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile

C9H14N2O — CID 535477

IUPAC3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESCN1C2CCC1CC(O)(C#N)C2
InChIInChI=1S/C9H14N2O/c1-11-7-2-3-8(11)5-9(12,4-7)6-10/h7-8,12H,2-5H2,1H3
InChIKeyWSYMOTWLPRNFID-UHFFFAOYSA-N
MW166.22 g/mol
LogP0.50
Rot. Bonds

About 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile

3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 535477) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID535477
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESCN1C2CCC1CC(O)(C#N)C2
InChIInChI=1S/C9H14N2O/c1-11-7-2-3-8(11)5-9(12,4-7)6-10/h7-8,12H,2-5H2,1H3
InChIKeyWSYMOTWLPRNFID-UHFFFAOYSA-N
XLogP0.50
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

3-(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propanenitrile
CID 171952392
3-but-3-ynyl-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 171952605
3-cyclobutyl-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 171952343
3-(cycloheptylamino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 54894294
3-(cyclopropylmethylamino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 60996212
3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-sulfonic acid
CID 103574162
3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 18519974
(1R,5R)-8-methyl-3-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-ol
CID 7223736
8-methyl-3-(2-methylprop-2-enyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171952463
(3-amino-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanol
CID 61056846
3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 54886881
CID 158110908
CID 158110908

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 535477) is 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile is CN1C2CCC1CC(O)(C#N)C2.
What is the InChIKey of 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is WSYMOTWLPRNFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-11-7-2-3-8(11)5-9(12,4-7)6-10/h7-8,12H,2-5H2,1H3.
What are the key properties of 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 166.22 g/mol, XLogP of 0.50, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 535477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).