2-(1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetonitrile

C8H8N2O2 — CID 22396545

IUPAC2-(1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetonitrile
SMILESCC12CC1C(=O)N(CC#N)C2=O
InChIInChI=1S/C8H8N2O2/c1-8-4-5(8)6(11)10(3-2-9)7(8)12/h5H,3-4H2,1H3
InChIKeyLJHLGGJMRYJUGF-UHFFFAOYSA-N
MW164.16 g/mol
LogP-0.10
Rot. Bonds1

About 2-(1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetonitrile

2-(1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetonitrile (PubChem CID 22396545) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is 2-(1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetonitrile
PubChem CID22396545
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Name2-(1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetonitrile
SMILESCC12CC1C(=O)N(CC#N)C2=O
InChIInChI=1S/C8H8N2O2/c1-8-4-5(8)6(11)10(3-2-9)7(8)12/h5H,3-4H2,1H3
InChIKeyLJHLGGJMRYJUGF-UHFFFAOYSA-N
XLogP-0.10
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetonitrile?
The IUPAC name of 2-(1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetonitrile (CID 22396545) is 2-(1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetonitrile.
What is the SMILES notation for 2-(1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetonitrile?
The canonical SMILES for 2-(1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetonitrile is CC12CC1C(=O)N(CC#N)C2=O.
What is the InChIKey of 2-(1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetonitrile?
The InChIKey is LJHLGGJMRYJUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2/c1-8-4-5(8)6(11)10(3-2-9)7(8)12/h5H,3-4H2,1H3.
What are the key properties of 2-(1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetonitrile?
2-(1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetonitrile has a molecular weight of 164.16 g/mol, XLogP of -0.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetonitrile is sourced from PubChem (CID 22396545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).