2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-fluorobenzonitrile

C12H7FN2O2 — CID 82015611

IUPAC2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1N1C(=O)C2CC2C1=O
InChIInChI=1S/C12H7FN2O2/c13-7-1-2-10(6(3-7)5-14)15-11(16)8-4-9(8)12(15)17/h1-3,8-9H,4H2
InChIKeyKDCPGSNDOSDXNN-UHFFFAOYSA-N
MW230.20 g/mol
LogP1.21
Rot. Bonds1

About 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-fluorobenzonitrile

2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-fluorobenzonitrile (PubChem CID 82015611) has the molecular formula C12H7FN2O2 and a molecular weight of 230.20 g/mol. Its IUPAC name is 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-fluorobenzonitrile
PubChem CID82015611
Molecular FormulaC12H7FN2O2
Molecular Weight230.20 g/mol
Exact Mass230.05
IUPAC Name2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1N1C(=O)C2CC2C1=O
InChIInChI=1S/C12H7FN2O2/c13-7-1-2-10(6(3-7)5-14)15-11(16)8-4-9(8)12(15)17/h1-3,8-9H,4H2
InChIKeyKDCPGSNDOSDXNN-UHFFFAOYSA-N
XLogP1.21
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.20
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-fluorobenzonitrile?
The IUPAC name of 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-fluorobenzonitrile (CID 82015611) is 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-fluorobenzonitrile?
The canonical SMILES for 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-fluorobenzonitrile is N#Cc1cc(F)ccc1N1C(=O)C2CC2C1=O.
What is the InChIKey of 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-fluorobenzonitrile?
The InChIKey is KDCPGSNDOSDXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN2O2/c13-7-1-2-10(6(3-7)5-14)15-11(16)8-4-9(8)12(15)17/h1-3,8-9H,4H2.
What are the key properties of 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-fluorobenzonitrile?
2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-fluorobenzonitrile has a molecular weight of 230.20 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 82015611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).