3-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile

C9H12N2O2 — CID 121202195

IUPAC3-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)N1CC2CC(C1)C2O
InChIInChI=1S/C9H12N2O2/c10-2-1-8(12)11-4-6-3-7(5-11)9(6)13/h6-7,9,13H,1,3-5H2
InChIKeyZLGAZRCRZXRHBB-UHFFFAOYSA-N
MW180.21 g/mol
LogP-0.26
Rot. Bonds1

About 3-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile

3-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile (PubChem CID 121202195) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile
PubChem CID121202195
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name3-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)N1CC2CC(C1)C2O
InChIInChI=1S/C9H12N2O2/c10-2-1-8(12)11-4-6-3-7(5-11)9(6)13/h6-7,9,13H,1,3-5H2
InChIKeyZLGAZRCRZXRHBB-UHFFFAOYSA-N
XLogP-0.26
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-(Hydroxymethyl)piperidin-1-yl)-3-oxopropanenitrile
CID 43590462
3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile
CID 129365057
3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanenitrile
CID 155088232
3-[3-(Hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanenitrile
CID 61847056
3-(3-(1-Hydroxyethyl)piperidin-1-yl)-3-oxopropanenitrile
CID 121201704
3-Chloro-1-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one
CID 121202165
2-Amino-1-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)ethan-1-one
CID 121202168
3-Amino-1-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one
CID 121202171
2-Azido-1-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)ethan-1-one
CID 121202196
3-(6-Methoxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile
CID 121202233
3-(6-Ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile
CID 121202267
3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile
CID 129365058

Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile (CID 121202195) is 3-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile is N#CCC(=O)N1CC2CC(C1)C2O.
What is the InChIKey of 3-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile?
The InChIKey is ZLGAZRCRZXRHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c10-2-1-8(12)11-4-6-3-7(5-11)9(6)13/h6-7,9,13H,1,3-5H2.
What are the key properties of 3-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile?
3-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile has a molecular weight of 180.21 g/mol, XLogP of -0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile is sourced from PubChem (CID 121202195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).