4-iodo-2-methyl-6-piperidin-3-yl-1,4-dihydropyridine-3,5-dicarbonitrile

C13H15IN4 — CID 89263800

IUPAC4-iodo-2-methyl-6-piperidin-3-yl-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC1=C(C#N)C(I)C(C#N)=C(C2CCCNC2)N1
InChIInChI=1S/C13H15IN4/c1-8-10(5-15)12(14)11(6-16)13(18-8)9-3-2-4-17-7-9/h9,12,17-18H,2-4,7H2,1H3
InChIKeySNOIBWYHHMCLJD-UHFFFAOYSA-N
MW354.20 g/mol
LogP1.97
Rot. Bonds1

About 4-iodo-2-methyl-6-piperidin-3-yl-1,4-dihydropyridine-3,5-dicarbonitrile

4-iodo-2-methyl-6-piperidin-3-yl-1,4-dihydropyridine-3,5-dicarbonitrile (PubChem CID 89263800) has the molecular formula C13H15IN4 and a molecular weight of 354.20 g/mol. Its IUPAC name is 4-iodo-2-methyl-6-piperidin-3-yl-1,4-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name4-iodo-2-methyl-6-piperidin-3-yl-1,4-dihydropyridine-3,5-dicarbonitrile
PubChem CID89263800
Molecular FormulaC13H15IN4
Molecular Weight354.20 g/mol
Exact Mass354.03
IUPAC Name4-iodo-2-methyl-6-piperidin-3-yl-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC1=C(C#N)C(I)C(C#N)=C(C2CCCNC2)N1
InChIInChI=1S/C13H15IN4/c1-8-10(5-15)12(14)11(6-16)13(18-8)9-3-2-4-17-7-9/h9,12,17-18H,2-4,7H2,1H3
InChIKeySNOIBWYHHMCLJD-UHFFFAOYSA-N
XLogP1.97
TPSA71.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-methyl-6-piperidin-3-yl-1,4-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of 4-iodo-2-methyl-6-piperidin-3-yl-1,4-dihydropyridine-3,5-dicarbonitrile (CID 89263800) is 4-iodo-2-methyl-6-piperidin-3-yl-1,4-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for 4-iodo-2-methyl-6-piperidin-3-yl-1,4-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for 4-iodo-2-methyl-6-piperidin-3-yl-1,4-dihydropyridine-3,5-dicarbonitrile is CC1=C(C#N)C(I)C(C#N)=C(C2CCCNC2)N1.
What is the InChIKey of 4-iodo-2-methyl-6-piperidin-3-yl-1,4-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is SNOIBWYHHMCLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN4/c1-8-10(5-15)12(14)11(6-16)13(18-8)9-3-2-4-17-7-9/h9,12,17-18H,2-4,7H2,1H3.
What are the key properties of 4-iodo-2-methyl-6-piperidin-3-yl-1,4-dihydropyridine-3,5-dicarbonitrile?
4-iodo-2-methyl-6-piperidin-3-yl-1,4-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 354.20 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-methyl-6-piperidin-3-yl-1,4-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 89263800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).