2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylacetonitrile

C15H14N2O2 — CID 64835341

IUPAC2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylacetonitrile
SMILESCC1(C)C2C(=O)N(C(C#N)c3ccccc3)C(=O)C21
InChIInChI=1S/C15H14N2O2/c1-15(2)11-12(15)14(19)17(13(11)18)10(8-16)9-6-4-3-5-7-9/h3-7,10-12H,1-2H3
InChIKeyZAFXEHAXDPQLJH-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.89
Rot. Bonds2

About 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylacetonitrile

2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylacetonitrile (PubChem CID 64835341) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylacetonitrile.

Molecular Properties

Compound Name2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylacetonitrile
PubChem CID64835341
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylacetonitrile
SMILESCC1(C)C2C(=O)N(C(C#N)c3ccccc3)C(=O)C21
InChIInChI=1S/C15H14N2O2/c1-15(2)11-12(15)14(19)17(13(11)18)10(8-16)9-6-4-3-5-7-9/h3-7,10-12H,1-2H3
InChIKeyZAFXEHAXDPQLJH-UHFFFAOYSA-N
XLogP1.89
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylacetonitrile with MolForge

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Related Compounds

3-[(1S)-2-hydroxy-1-phenylethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 107863631
2-(3-methyl-2,5-dioxopyrrol-1-yl)-2-phenylacetonitrile
CID 54904806
2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile
CID 64834778
2-(2-methyl-4-oxoquinazolin-3-yl)-2-phenylacetonitrile
CID 101491109
3-(3-amino-3-phenylpropyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 80507363
2-[3-(methylamino)azetidin-1-yl]-2-phenylacetonitrile
CID 121209808
(2S,5R,6S)-6-[hydroxy(phenyl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
CID 70546315
3-[1-[4-(aminomethyl)phenyl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64836091
(2S)-2-[(5S)-2-oxo-5-phenylmorpholin-4-yl]-2-phenylacetonitrile
CID 11833214
methyl (2S,4S)-1-[(S)-cyano(phenyl)methyl]-4-iodopyrrolidine-2-carboxylate
CID 71614174
2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-hydroxypropanoic acid
CID 66166497
2-(3,3-dimethylcyclobutyl)-2-phenylacetonitrile
CID 70345232

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylacetonitrile?
The IUPAC name of 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylacetonitrile (CID 64835341) is 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylacetonitrile.
What is the SMILES notation for 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylacetonitrile?
The canonical SMILES for 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylacetonitrile is CC1(C)C2C(=O)N(C(C#N)c3ccccc3)C(=O)C21.
What is the InChIKey of 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylacetonitrile?
The InChIKey is ZAFXEHAXDPQLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-15(2)11-12(15)14(19)17(13(11)18)10(8-16)9-6-4-3-5-7-9/h3-7,10-12H,1-2H3.
What are the key properties of 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylacetonitrile?
2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylacetonitrile has a molecular weight of 254.29 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylacetonitrile is sourced from PubChem (CID 64835341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).