4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(methylamino)butanenitrile

C11H15N3O2 — CID 64837014

IUPAC4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(methylamino)butanenitrile
SMILESCNC(C)(C#N)CCN1C(=O)C2CC2C1=O
InChIInChI=1S/C11H15N3O2/c1-11(6-12,13-2)3-4-14-9(15)7-5-8(7)10(14)16/h7-8,13H,3-5H2,1-2H3
InChIKeyLSMLYCNVJJDNCR-UHFFFAOYSA-N
MW221.26 g/mol
LogP-0.12
Rot. Bonds4

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

4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(methylamino)butanenitrile (PubChem CID 64837014) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(methylamino)butanenitrile.

Molecular Properties

Compound Name4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(methylamino)butanenitrile
PubChem CID64837014
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(methylamino)butanenitrile
SMILESCNC(C)(C#N)CCN1C(=O)C2CC2C1=O
InChIInChI=1S/C11H15N3O2/c1-11(6-12,13-2)3-4-14-9(15)7-5-8(7)10(14)16/h7-8,13H,3-5H2,1-2H3
InChIKeyLSMLYCNVJJDNCR-UHFFFAOYSA-N
XLogP-0.12
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(methylamino)butanenitrile with MolForge

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Related Compounds

4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methyl-2-(methylamino)butanenitrile
CID 65301628
6-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(methylamino)hexanamide
CID 64836259
4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile
CID 62666655
5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2,2-dimethylpentanenitrile
CID 114513542
2,2-dimethyl-4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide
CID 114513551
2-(2-bromoethyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512941
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(methylamino)propanoic acid
CID 64835701
2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-1-(methylamino)cyclopentane-1-carbonitrile
CID 79572116
2-(5-amino-4,4-dimethylpentyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512557
2-amino-5-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpentanamide
CID 64829835
2-(cyclopropylamino)-4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbutanenitrile
CID 65301534
3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64834936

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(methylamino)butanenitrile?
The IUPAC name of 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(methylamino)butanenitrile (CID 64837014) is 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(methylamino)butanenitrile.
What is the SMILES notation for 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(methylamino)butanenitrile?
The canonical SMILES for 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(methylamino)butanenitrile is CNC(C)(C#N)CCN1C(=O)C2CC2C1=O.
What is the InChIKey of 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(methylamino)butanenitrile?
The InChIKey is LSMLYCNVJJDNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-11(6-12,13-2)3-4-14-9(15)7-5-8(7)10(14)16/h7-8,13H,3-5H2,1-2H3.
What are the key properties of 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(methylamino)butanenitrile?
4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(methylamino)butanenitrile has a molecular weight of 221.26 g/mol, XLogP of -0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(methylamino)butanenitrile is sourced from PubChem (CID 64837014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).