2-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]acetonitrile

C8H12N2O — CID 131160163

IUPAC2-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]acetonitrile
SMILESN#CCN1C[C@@H]2C(CO)[C@@H]2C1
InChIInChI=1S/C8H12N2O/c9-1-2-10-3-6-7(4-10)8(6)5-11/h6-8,11H,2-5H2/t6-,7+,8?
InChIKeyLKYYRKIOLKEHMX-DHBOJHSNSA-N
MW152.20 g/mol
LogP-0.32
Rot. Bonds2

About 2-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]acetonitrile

2-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]acetonitrile (PubChem CID 131160163) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 2-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]acetonitrile
PubChem CID131160163
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name2-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]acetonitrile
SMILESN#CCN1C[C@@H]2C(CO)[C@@H]2C1
InChIInChI=1S/C8H12N2O/c9-1-2-10-3-6-7(4-10)8(6)5-11/h6-8,11H,2-5H2/t6-,7+,8?
InChIKeyLKYYRKIOLKEHMX-DHBOJHSNSA-N
XLogP-0.32
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]acetonitrile?
The IUPAC name of 2-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]acetonitrile (CID 131160163) is 2-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]acetonitrile.
What is the SMILES notation for 2-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]acetonitrile?
The canonical SMILES for 2-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]acetonitrile is N#CCN1C[C@@H]2C(CO)[C@@H]2C1.
What is the InChIKey of 2-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]acetonitrile?
The InChIKey is LKYYRKIOLKEHMX-DHBOJHSNSA-N. The full InChI is InChI=1S/C8H12N2O/c9-1-2-10-3-6-7(4-10)8(6)5-11/h6-8,11H,2-5H2/t6-,7+,8?.
What are the key properties of 2-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]acetonitrile?
2-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]acetonitrile has a molecular weight of 152.20 g/mol, XLogP of -0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]acetonitrile is sourced from PubChem (CID 131160163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).