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

C14H20N2O — CID 126750312

IUPAC1-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]cyclopropane-1-carbonitrile
SMILESCC(C)(C)C(=O)N1CC=C(C2(C#N)CC2)CC1
InChIInChI=1S/C14H20N2O/c1-13(2,3)12(17)16-8-4-11(5-9-16)14(10-15)6-7-14/h4H,5-9H2,1-3H3
InChIKeyXJYALRKRWWYYCJ-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.49
Rot. Bonds1

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

1-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]cyclopropane-1-carbonitrile (PubChem CID 126750312) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]cyclopropane-1-carbonitrile
PubChem CID126750312
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name1-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]cyclopropane-1-carbonitrile
SMILESCC(C)(C)C(=O)N1CC=C(C2(C#N)CC2)CC1
InChIInChI=1S/C14H20N2O/c1-13(2,3)12(17)16-8-4-11(5-9-16)14(10-15)6-7-14/h4H,5-9H2,1-3H3
InChIKeyXJYALRKRWWYYCJ-UHFFFAOYSA-N
XLogP2.49
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.49
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 1-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]cyclopropane-1-carbonitrile (CID 126750312) is 1-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]cyclopropane-1-carbonitrile is CC(C)(C)C(=O)N1CC=C(C2(C#N)CC2)CC1.
What is the InChIKey of 1-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]cyclopropane-1-carbonitrile?
The InChIKey is XJYALRKRWWYYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-13(2,3)12(17)16-8-4-11(5-9-16)14(10-15)6-7-14/h4H,5-9H2,1-3H3.
What are the key properties of 1-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]cyclopropane-1-carbonitrile?
1-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]cyclopropane-1-carbonitrile has a molecular weight of 232.33 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 126750312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).