2-bromo-4-(1-methylpiperidin-4-yl)-1,3-oxazole

C9H13BrN2O — CID 115045486

IUPAC2-bromo-4-(1-methylpiperidin-4-yl)-1,3-oxazole
SMILESCN1CCC(c2coc(Br)n2)CC1
InChIInChI=1S/C9H13BrN2O/c1-12-4-2-7(3-5-12)8-6-13-9(10)11-8/h6-7H,2-5H2,1H3
InChIKeyDSGUHRNZMSKODH-UHFFFAOYSA-N
MW245.12 g/mol
LogP2.25
Rot. Bonds1

About 2-bromo-4-(1-methylpiperidin-4-yl)-1,3-oxazole

2-bromo-4-(1-methylpiperidin-4-yl)-1,3-oxazole (PubChem CID 115045486) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 2-bromo-4-(1-methylpiperidin-4-yl)-1,3-oxazole.

Molecular Properties

Compound Name2-bromo-4-(1-methylpiperidin-4-yl)-1,3-oxazole
PubChem CID115045486
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name2-bromo-4-(1-methylpiperidin-4-yl)-1,3-oxazole
SMILESCN1CCC(c2coc(Br)n2)CC1
InChIInChI=1S/C9H13BrN2O/c1-12-4-2-7(3-5-12)8-6-13-9(10)11-8/h6-7H,2-5H2,1H3
InChIKeyDSGUHRNZMSKODH-UHFFFAOYSA-N
XLogP2.25
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1-methylpiperidin-4-yl)-1,3-oxazole?
The IUPAC name of 2-bromo-4-(1-methylpiperidin-4-yl)-1,3-oxazole (CID 115045486) is 2-bromo-4-(1-methylpiperidin-4-yl)-1,3-oxazole.
What is the SMILES notation for 2-bromo-4-(1-methylpiperidin-4-yl)-1,3-oxazole?
The canonical SMILES for 2-bromo-4-(1-methylpiperidin-4-yl)-1,3-oxazole is CN1CCC(c2coc(Br)n2)CC1.
What is the InChIKey of 2-bromo-4-(1-methylpiperidin-4-yl)-1,3-oxazole?
The InChIKey is DSGUHRNZMSKODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c1-12-4-2-7(3-5-12)8-6-13-9(10)11-8/h6-7H,2-5H2,1H3.
What are the key properties of 2-bromo-4-(1-methylpiperidin-4-yl)-1,3-oxazole?
2-bromo-4-(1-methylpiperidin-4-yl)-1,3-oxazole has a molecular weight of 245.12 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1-methylpiperidin-4-yl)-1,3-oxazole is sourced from PubChem (CID 115045486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).