2-[(1R,5S)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetonitrile

C10H16N2O — CID 68836885

IUPAC2-[(1R,5S)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetonitrile
SMILESCN1[C@@H]2COC[C@H]1CC(CC#N)C2
InChIInChI=1S/C10H16N2O/c1-12-9-4-8(2-3-11)5-10(12)7-13-6-9/h8-10H,2,4-7H2,1H3/t8?,9-,10+
InChIKeyWWVRGVTUPAUPNR-PBINXNQUSA-N
MW180.25 g/mol
LogP1.01
Rot. Bonds1

About 2-[(1R,5S)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetonitrile

2-[(1R,5S)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetonitrile (PubChem CID 68836885) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-[(1R,5S)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,5S)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetonitrile
PubChem CID68836885
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name2-[(1R,5S)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetonitrile
SMILESCN1[C@@H]2COC[C@H]1CC(CC#N)C2
InChIInChI=1S/C10H16N2O/c1-12-9-4-8(2-3-11)5-10(12)7-13-6-9/h8-10H,2,4-7H2,1H3/t8?,9-,10+
InChIKeyWWVRGVTUPAUPNR-PBINXNQUSA-N
XLogP1.01
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetonitrile?
The IUPAC name of 2-[(1R,5S)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetonitrile (CID 68836885) is 2-[(1R,5S)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetonitrile.
What is the SMILES notation for 2-[(1R,5S)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetonitrile?
The canonical SMILES for 2-[(1R,5S)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetonitrile is CN1[C@@H]2COC[C@H]1CC(CC#N)C2.
What is the InChIKey of 2-[(1R,5S)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetonitrile?
The InChIKey is WWVRGVTUPAUPNR-PBINXNQUSA-N. The full InChI is InChI=1S/C10H16N2O/c1-12-9-4-8(2-3-11)5-10(12)7-13-6-9/h8-10H,2,4-7H2,1H3/t8?,9-,10+.
What are the key properties of 2-[(1R,5S)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetonitrile?
2-[(1R,5S)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetonitrile has a molecular weight of 180.25 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetonitrile is sourced from PubChem (CID 68836885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).