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

C12H8N2O2 — CID 60790770

IUPAC3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile
SMILESN#Cc1cccc(N2C(=O)C3CC3C2=O)c1
InChIInChI=1S/C12H8N2O2/c13-6-7-2-1-3-8(4-7)14-11(15)9-5-10(9)12(14)16/h1-4,9-10H,5H2
InChIKeyMKWWVYGKGBKKIJ-UHFFFAOYSA-N
MW212.21 g/mol
LogP1.07
Rot. Bonds1

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

3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile (PubChem CID 60790770) has the molecular formula C12H8N2O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile.

Molecular Properties

Compound Name3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile
PubChem CID60790770
Molecular FormulaC12H8N2O2
Molecular Weight212.21 g/mol
Exact Mass212.06
IUPAC Name3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile
SMILESN#Cc1cccc(N2C(=O)C3CC3C2=O)c1
InChIInChI=1S/C12H8N2O2/c13-6-7-2-1-3-8(4-7)14-11(15)9-5-10(9)12(14)16/h1-4,9-10H,5H2
InChIKeyMKWWVYGKGBKKIJ-UHFFFAOYSA-N
XLogP1.07
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 51.07
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 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile?
The IUPAC name of 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile (CID 60790770) is 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile.
What is the SMILES notation for 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile?
The canonical SMILES for 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile is N#Cc1cccc(N2C(=O)C3CC3C2=O)c1.
What is the InChIKey of 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile?
The InChIKey is MKWWVYGKGBKKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2/c13-6-7-2-1-3-8(4-7)14-11(15)9-5-10(9)12(14)16/h1-4,9-10H,5H2.
What are the key properties of 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile?
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile has a molecular weight of 212.21 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile is sourced from PubChem (CID 60790770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).