1-[2-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile

C15H22N2O — CID 175807715

IUPAC1-[2-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile
SMILESCC1C=CCN(C(=O)CC2(C#N)CCCCC2)C1
InChIInChI=1S/C15H22N2O/c1-13-6-5-9-17(11-13)14(18)10-15(12-16)7-3-2-4-8-15/h5-6,13H,2-4,7-11H2,1H3
InChIKeyDOJHXBSDGQFWBT-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.89
Rot. Bonds2

About 1-[2-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile

1-[2-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile (PubChem CID 175807715) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-[2-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile
PubChem CID175807715
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name1-[2-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile
SMILESCC1C=CCN(C(=O)CC2(C#N)CCCCC2)C1
InChIInChI=1S/C15H22N2O/c1-13-6-5-9-17(11-13)14(18)10-15(12-16)7-3-2-4-8-15/h5-6,13H,2-4,7-11H2,1H3
InChIKeyDOJHXBSDGQFWBT-UHFFFAOYSA-N
XLogP2.89
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.89
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-[2-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[2-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile (CID 175807715) is 1-[2-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[2-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[2-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile is CC1C=CCN(C(=O)CC2(C#N)CCCCC2)C1.
What is the InChIKey of 1-[2-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile?
The InChIKey is DOJHXBSDGQFWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-13-6-5-9-17(11-13)14(18)10-15(12-16)7-3-2-4-8-15/h5-6,13H,2-4,7-11H2,1H3.
What are the key properties of 1-[2-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile?
1-[2-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile has a molecular weight of 246.35 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 175807715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).