2-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]butanenitrile

C14H22N2O — CID 126750179

IUPAC2-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]butanenitrile
SMILESCCC(C#N)C1=CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C14H22N2O/c1-5-11(10-15)12-6-8-16(9-7-12)13(17)14(2,3)4/h6,11H,5,7-9H2,1-4H3
InChIKeyPBEDPKMSENIGOG-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.74
Rot. Bonds2

About 2-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]butanenitrile

2-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]butanenitrile (PubChem CID 126750179) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]butanenitrile.

Molecular Properties

Compound Name2-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]butanenitrile
PubChem CID126750179
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name2-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]butanenitrile
SMILESCCC(C#N)C1=CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C14H22N2O/c1-5-11(10-15)12-6-8-16(9-7-12)13(17)14(2,3)4/h6,11H,5,7-9H2,1-4H3
InChIKeyPBEDPKMSENIGOG-UHFFFAOYSA-N
XLogP2.74
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]butanenitrile?
The IUPAC name of 2-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]butanenitrile (CID 126750179) is 2-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]butanenitrile.
What is the SMILES notation for 2-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]butanenitrile?
The canonical SMILES for 2-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]butanenitrile is CCC(C#N)C1=CCN(C(=O)C(C)(C)C)CC1.
What is the InChIKey of 2-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]butanenitrile?
The InChIKey is PBEDPKMSENIGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-5-11(10-15)12-6-8-16(9-7-12)13(17)14(2,3)4/h6,11H,5,7-9H2,1-4H3.
What are the key properties of 2-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]butanenitrile?
2-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]butanenitrile has a molecular weight of 234.34 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]butanenitrile is sourced from PubChem (CID 126750179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).