4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbonitrile

C14H19N3O2 — CID 64835343

IUPAC4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbonitrile
SMILESCN1CCC(C#N)(N2C(=O)C3C(C2=O)C3(C)C)CC1
InChIInChI=1S/C14H19N3O2/c1-13(2)9-10(13)12(19)17(11(9)18)14(8-15)4-6-16(3)7-5-14/h9-10H,4-7H2,1-3H3
InChIKeyHCKKTMBHIGAUQN-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.62
Rot. Bonds1

About 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbonitrile

4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbonitrile (PubChem CID 64835343) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbonitrile
PubChem CID64835343
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbonitrile
SMILESCN1CCC(C#N)(N2C(=O)C3C(C2=O)C3(C)C)CC1
InChIInChI=1S/C14H19N3O2/c1-13(2)9-10(13)12(19)17(11(9)18)14(8-15)4-6-16(3)7-5-14/h9-10H,4-7H2,1-3H3
InChIKeyHCKKTMBHIGAUQN-UHFFFAOYSA-N
XLogP0.62
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbonitrile?
The IUPAC name of 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbonitrile (CID 64835343) is 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbonitrile?
The canonical SMILES for 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbonitrile is CN1CCC(C#N)(N2C(=O)C3C(C2=O)C3(C)C)CC1.
What is the InChIKey of 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbonitrile?
The InChIKey is HCKKTMBHIGAUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-13(2)9-10(13)12(19)17(11(9)18)14(8-15)4-6-16(3)7-5-14/h9-10H,4-7H2,1-3H3.
What are the key properties of 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbonitrile?
4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbonitrile has a molecular weight of 261.32 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 64835343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).