2-(1-bromo-3,6-dihydro-2H-pyridin-4-yl)-3-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine

C16H20BrClN2O2 — CID 123394049

IUPAC2-(1-bromo-3,6-dihydro-2H-pyridin-4-yl)-3-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine
SMILESCC1(C)OCC(Cc2cnc(C3=CCN(Br)CC3)c(Cl)c2)O1
InChIInChI=1S/C16H20BrClN2O2/c1-16(2)21-10-13(22-16)7-11-8-14(18)15(19-9-11)12-3-5-20(17)6-4-12/h3,8-9,13H,4-7,10H2,1-2H3
InChIKeyROYPVVQHCIBCKD-UHFFFAOYSA-N
MW387.71 g/mol
LogP3.83
Rot. Bonds3

About 2-(1-bromo-3,6-dihydro-2H-pyridin-4-yl)-3-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine

2-(1-bromo-3,6-dihydro-2H-pyridin-4-yl)-3-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine (PubChem CID 123394049) has the molecular formula C16H20BrClN2O2 and a molecular weight of 387.71 g/mol. Its IUPAC name is 2-(1-bromo-3,6-dihydro-2H-pyridin-4-yl)-3-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine.

Molecular Properties

Compound Name2-(1-bromo-3,6-dihydro-2H-pyridin-4-yl)-3-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine
PubChem CID123394049
Molecular FormulaC16H20BrClN2O2
Molecular Weight387.71 g/mol
Exact Mass386.04
IUPAC Name2-(1-bromo-3,6-dihydro-2H-pyridin-4-yl)-3-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine
SMILESCC1(C)OCC(Cc2cnc(C3=CCN(Br)CC3)c(Cl)c2)O1
InChIInChI=1S/C16H20BrClN2O2/c1-16(2)21-10-13(22-16)7-11-8-14(18)15(19-9-11)12-3-5-20(17)6-4-12/h3,8-9,13H,4-7,10H2,1-2H3
InChIKeyROYPVVQHCIBCKD-UHFFFAOYSA-N
XLogP3.83
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.71
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-3,6-dihydro-2H-pyridin-4-yl)-3-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine?
The IUPAC name of 2-(1-bromo-3,6-dihydro-2H-pyridin-4-yl)-3-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine (CID 123394049) is 2-(1-bromo-3,6-dihydro-2H-pyridin-4-yl)-3-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine.
What is the SMILES notation for 2-(1-bromo-3,6-dihydro-2H-pyridin-4-yl)-3-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine?
The canonical SMILES for 2-(1-bromo-3,6-dihydro-2H-pyridin-4-yl)-3-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine is CC1(C)OCC(Cc2cnc(C3=CCN(Br)CC3)c(Cl)c2)O1.
What is the InChIKey of 2-(1-bromo-3,6-dihydro-2H-pyridin-4-yl)-3-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine?
The InChIKey is ROYPVVQHCIBCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClN2O2/c1-16(2)21-10-13(22-16)7-11-8-14(18)15(19-9-11)12-3-5-20(17)6-4-12/h3,8-9,13H,4-7,10H2,1-2H3.
What are the key properties of 2-(1-bromo-3,6-dihydro-2H-pyridin-4-yl)-3-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine?
2-(1-bromo-3,6-dihydro-2H-pyridin-4-yl)-3-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine has a molecular weight of 387.71 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-3,6-dihydro-2H-pyridin-4-yl)-3-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine is sourced from PubChem (CID 123394049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).