(1S,2R,5R)-3-acetyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile

C8H10N2O — CID 93498252

IUPAC(1S,2R,5R)-3-acetyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile
SMILESCC(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C#N
InChIInChI=1S/C8H10N2O/c1-5(11)10-4-6-2-7(6)8(10)3-9/h6-8H,2,4H2,1H3/t6-,7-,8-/m0/s1
InChIKeyHJFUUJDOMWSXBT-FXQIFTODSA-N
MW150.18 g/mol
LogP0.38
Rot. Bonds

About (1S,2R,5R)-3-acetyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile

(1S,2R,5R)-3-acetyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile (PubChem CID 93498252) has the molecular formula C8H10N2O and a molecular weight of 150.18 g/mol. Its IUPAC name is (1S,2R,5R)-3-acetyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile.

Molecular Properties

Compound Name(1S,2R,5R)-3-acetyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile
PubChem CID93498252
Molecular FormulaC8H10N2O
Molecular Weight150.18 g/mol
Exact Mass150.08
IUPAC Name(1S,2R,5R)-3-acetyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile
SMILESCC(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C#N
InChIInChI=1S/C8H10N2O/c1-5(11)10-4-6-2-7(6)8(10)3-9/h6-8H,2,4H2,1H3/t6-,7-,8-/m0/s1
InChIKeyHJFUUJDOMWSXBT-FXQIFTODSA-N
XLogP0.38
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-3-acetyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile?
The IUPAC name of (1S,2R,5R)-3-acetyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile (CID 93498252) is (1S,2R,5R)-3-acetyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile.
What is the SMILES notation for (1S,2R,5R)-3-acetyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile?
The canonical SMILES for (1S,2R,5R)-3-acetyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile is CC(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C#N.
What is the InChIKey of (1S,2R,5R)-3-acetyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile?
The InChIKey is HJFUUJDOMWSXBT-FXQIFTODSA-N. The full InChI is InChI=1S/C8H10N2O/c1-5(11)10-4-6-2-7(6)8(10)3-9/h6-8H,2,4H2,1H3/t6-,7-,8-/m0/s1.
What are the key properties of (1S,2R,5R)-3-acetyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile?
(1S,2R,5R)-3-acetyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile has a molecular weight of 150.18 g/mol, XLogP of 0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-3-acetyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile is sourced from PubChem (CID 93498252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).