4-bromooxane;3-bromopyridine;3-(oxan-4-yl)pyridine

C20H26Br2N2O2 — CID 160840050

IUPAC4-bromooxane;3-bromopyridine;3-(oxan-4-yl)pyridine
SMILESBrC1CCOCC1.Brc1cccnc1.c1cncc(C2CCOCC2)c1
InChIInChI=1S/C10H13NO.C5H4BrN.C5H9BrO/c1-2-10(8-11-5-1)9-3-6-12-7-4-9;6-5-2-1-3-7-4-5;6-5-1-3-7-4-2-5/h1-2,5,8-9H,3-4,6-7H2;1-4H;5H,1-4H2
InChIKeySHXHSESFXUPOMF-UHFFFAOYSA-N
MW486.25 g/mol
LogP5.38
Rot. Bonds1

About 4-bromooxane;3-bromopyridine;3-(oxan-4-yl)pyridine

4-bromooxane;3-bromopyridine;3-(oxan-4-yl)pyridine (PubChem CID 160840050) has the molecular formula C20H26Br2N2O2 and a molecular weight of 486.25 g/mol. Its IUPAC name is 4-bromooxane;3-bromopyridine;3-(oxan-4-yl)pyridine.

Molecular Properties

Compound Name4-bromooxane;3-bromopyridine;3-(oxan-4-yl)pyridine
PubChem CID160840050
Molecular FormulaC20H26Br2N2O2
Molecular Weight486.25 g/mol
Exact Mass484.04
IUPAC Name4-bromooxane;3-bromopyridine;3-(oxan-4-yl)pyridine
SMILESBrC1CCOCC1.Brc1cccnc1.c1cncc(C2CCOCC2)c1
InChIInChI=1S/C10H13NO.C5H4BrN.C5H9BrO/c1-2-10(8-11-5-1)9-3-6-12-7-4-9;6-5-2-1-3-7-4-5;6-5-1-3-7-4-2-5/h1-2,5,8-9H,3-4,6-7H2;1-4H;5H,1-4H2
InChIKeySHXHSESFXUPOMF-UHFFFAOYSA-N
XLogP5.38
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.25
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromooxane;3-bromopyridine;3-(oxan-4-yl)pyridine?
The IUPAC name of 4-bromooxane;3-bromopyridine;3-(oxan-4-yl)pyridine (CID 160840050) is 4-bromooxane;3-bromopyridine;3-(oxan-4-yl)pyridine.
What is the SMILES notation for 4-bromooxane;3-bromopyridine;3-(oxan-4-yl)pyridine?
The canonical SMILES for 4-bromooxane;3-bromopyridine;3-(oxan-4-yl)pyridine is BrC1CCOCC1.Brc1cccnc1.c1cncc(C2CCOCC2)c1.
What is the InChIKey of 4-bromooxane;3-bromopyridine;3-(oxan-4-yl)pyridine?
The InChIKey is SHXHSESFXUPOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO.C5H4BrN.C5H9BrO/c1-2-10(8-11-5-1)9-3-6-12-7-4-9;6-5-2-1-3-7-4-5;6-5-1-3-7-4-2-5/h1-2,5,8-9H,3-4,6-7H2;1-4H;5H,1-4H2.
What are the key properties of 4-bromooxane;3-bromopyridine;3-(oxan-4-yl)pyridine?
4-bromooxane;3-bromopyridine;3-(oxan-4-yl)pyridine has a molecular weight of 486.25 g/mol, XLogP of 5.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromooxane;3-bromopyridine;3-(oxan-4-yl)pyridine is sourced from PubChem (CID 160840050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).