1-(1-propanoyl-3,6-dihydro-2H-pyridin-4-yl)cyclopropane-1-carbonitrile

C12H16N2O — CID 126758448

IUPAC1-(1-propanoyl-3,6-dihydro-2H-pyridin-4-yl)cyclopropane-1-carbonitrile
SMILESCCC(=O)N1CC=C(C2(C#N)CC2)CC1
InChIInChI=1S/C12H16N2O/c1-2-11(15)14-7-3-10(4-8-14)12(9-13)5-6-12/h3H,2,4-8H2,1H3
InChIKeyOYNKOMLRJWEGEC-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.86
Rot. Bonds2

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

1-(1-propanoyl-3,6-dihydro-2H-pyridin-4-yl)cyclopropane-1-carbonitrile (PubChem CID 126758448) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-(1-propanoyl-3,6-dihydro-2H-pyridin-4-yl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-propanoyl-3,6-dihydro-2H-pyridin-4-yl)cyclopropane-1-carbonitrile
PubChem CID126758448
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name1-(1-propanoyl-3,6-dihydro-2H-pyridin-4-yl)cyclopropane-1-carbonitrile
SMILESCCC(=O)N1CC=C(C2(C#N)CC2)CC1
InChIInChI=1S/C12H16N2O/c1-2-11(15)14-7-3-10(4-8-14)12(9-13)5-6-12/h3H,2,4-8H2,1H3
InChIKeyOYNKOMLRJWEGEC-UHFFFAOYSA-N
XLogP1.86
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.86
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-propanoyl-3,6-dihydro-2H-pyridin-4-yl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(1-propanoyl-3,6-dihydro-2H-pyridin-4-yl)cyclopropane-1-carbonitrile (CID 126758448) is 1-(1-propanoyl-3,6-dihydro-2H-pyridin-4-yl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(1-propanoyl-3,6-dihydro-2H-pyridin-4-yl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(1-propanoyl-3,6-dihydro-2H-pyridin-4-yl)cyclopropane-1-carbonitrile is CCC(=O)N1CC=C(C2(C#N)CC2)CC1.
What is the InChIKey of 1-(1-propanoyl-3,6-dihydro-2H-pyridin-4-yl)cyclopropane-1-carbonitrile?
The InChIKey is OYNKOMLRJWEGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-2-11(15)14-7-3-10(4-8-14)12(9-13)5-6-12/h3H,2,4-8H2,1H3.
What are the key properties of 1-(1-propanoyl-3,6-dihydro-2H-pyridin-4-yl)cyclopropane-1-carbonitrile?
1-(1-propanoyl-3,6-dihydro-2H-pyridin-4-yl)cyclopropane-1-carbonitrile has a molecular weight of 204.27 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-propanoyl-3,6-dihydro-2H-pyridin-4-yl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 126758448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).