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

C14H21N3O2 — CID 64836644

IUPAC4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCN1C(=O)C2C(C1=O)C2(C)C
InChIInChI=1S/C14H21N3O2/c1-4-6-16-9(8-15)5-7-17-12(18)10-11(13(17)19)14(10,2)3/h9-11,16H,4-7H2,1-3H3
InChIKeyLLYGHYLAOUNDHR-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.91
Rot. Bonds6

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

4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propylamino)butanenitrile (PubChem CID 64836644) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propylamino)butanenitrile
PubChem CID64836644
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCN1C(=O)C2C(C1=O)C2(C)C
InChIInChI=1S/C14H21N3O2/c1-4-6-16-9(8-15)5-7-17-12(18)10-11(13(17)19)14(10,2)3/h9-11,16H,4-7H2,1-3H3
InChIKeyLLYGHYLAOUNDHR-UHFFFAOYSA-N
XLogP0.91
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.91
H-Bond Donors ≤ 51
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)-2-(propylamino)butanenitrile?
The IUPAC name of 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propylamino)butanenitrile (CID 64836644) is 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propylamino)butanenitrile.
What is the SMILES notation for 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propylamino)butanenitrile?
The canonical SMILES for 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propylamino)butanenitrile is CCCNC(C#N)CCN1C(=O)C2C(C1=O)C2(C)C.
What is the InChIKey of 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propylamino)butanenitrile?
The InChIKey is LLYGHYLAOUNDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-4-6-16-9(8-15)5-7-17-12(18)10-11(13(17)19)14(10,2)3/h9-11,16H,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)-2-(propylamino)butanenitrile?
4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propylamino)butanenitrile has a molecular weight of 263.34 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 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)-2-(propylamino)butanenitrile is sourced from PubChem (CID 64836644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).