2-cyclohexa-1,3-dien-1-yl-3,4-dideuterio-5-(1-deuteriocyclohexyl)pyridine

C17H21N — CID 154587758

IUPAC2-cyclohexa-1,3-dien-1-yl-3,4-dideuterio-5-(1-deuteriocyclohexyl)pyridine
SMILES[2H]c1c(C2([2H])CCCCC2)cnc(C2=CC=CCC2)c1[2H]
InChIInChI=1S/C17H21N/c1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15/h2,5,9,11-14H,1,3-4,6-8,10H2/i11D,12D,14D
InChIKeyLNOZROUUWARONY-KQKGBRDDSA-N
MW242.38 g/mol
LogP4.86
Rot. Bonds2

About 2-cyclohexa-1,3-dien-1-yl-3,4-dideuterio-5-(1-deuteriocyclohexyl)pyridine

2-cyclohexa-1,3-dien-1-yl-3,4-dideuterio-5-(1-deuteriocyclohexyl)pyridine (PubChem CID 154587758) has the molecular formula C17H21N and a molecular weight of 242.38 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-3,4-dideuterio-5-(1-deuteriocyclohexyl)pyridine.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-3,4-dideuterio-5-(1-deuteriocyclohexyl)pyridine
PubChem CID154587758
Molecular FormulaC17H21N
Molecular Weight242.38 g/mol
Exact Mass242.19
IUPAC Name2-cyclohexa-1,3-dien-1-yl-3,4-dideuterio-5-(1-deuteriocyclohexyl)pyridine
SMILES[2H]c1c(C2([2H])CCCCC2)cnc(C2=CC=CCC2)c1[2H]
InChIInChI=1S/C17H21N/c1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15/h2,5,9,11-14H,1,3-4,6-8,10H2/i11D,12D,14D
InChIKeyLNOZROUUWARONY-KQKGBRDDSA-N
XLogP4.86
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-3,4-dideuterio-5-(1-deuteriocyclohexyl)pyridine?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-3,4-dideuterio-5-(1-deuteriocyclohexyl)pyridine (CID 154587758) is 2-cyclohexa-1,3-dien-1-yl-3,4-dideuterio-5-(1-deuteriocyclohexyl)pyridine.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-3,4-dideuterio-5-(1-deuteriocyclohexyl)pyridine?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-3,4-dideuterio-5-(1-deuteriocyclohexyl)pyridine is [2H]c1c(C2([2H])CCCCC2)cnc(C2=CC=CCC2)c1[2H].
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-3,4-dideuterio-5-(1-deuteriocyclohexyl)pyridine?
The InChIKey is LNOZROUUWARONY-KQKGBRDDSA-N. The full InChI is InChI=1S/C17H21N/c1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15/h2,5,9,11-14H,1,3-4,6-8,10H2/i11D,12D,14D.
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-3,4-dideuterio-5-(1-deuteriocyclohexyl)pyridine?
2-cyclohexa-1,3-dien-1-yl-3,4-dideuterio-5-(1-deuteriocyclohexyl)pyridine has a molecular weight of 242.38 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-3,4-dideuterio-5-(1-deuteriocyclohexyl)pyridine is sourced from PubChem (CID 154587758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).