(4-bromo-1-methylpyrrol-2-yl)-(1,3-oxazinan-3-yl)methanone

C10H13BrN2O2 — CID 128541759

IUPAC(4-bromo-1-methylpyrrol-2-yl)-(1,3-oxazinan-3-yl)methanone
SMILESCn1cc(Br)cc1C(=O)N1CCCOC1
InChIInChI=1S/C10H13BrN2O2/c1-12-6-8(11)5-9(12)10(14)13-3-2-4-15-7-13/h5-6H,2-4,7H2,1H3
InChIKeyJBMVAPUXWSWJKN-UHFFFAOYSA-N
MW273.13 g/mol
LogP1.61
Rot. Bonds1

About (4-bromo-1-methylpyrrol-2-yl)-(1,3-oxazinan-3-yl)methanone

(4-bromo-1-methylpyrrol-2-yl)-(1,3-oxazinan-3-yl)methanone (PubChem CID 128541759) has the molecular formula C10H13BrN2O2 and a molecular weight of 273.13 g/mol. Its IUPAC name is (4-bromo-1-methylpyrrol-2-yl)-(1,3-oxazinan-3-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1-methylpyrrol-2-yl)-(1,3-oxazinan-3-yl)methanone
PubChem CID128541759
Molecular FormulaC10H13BrN2O2
Molecular Weight273.13 g/mol
Exact Mass272.02
IUPAC Name(4-bromo-1-methylpyrrol-2-yl)-(1,3-oxazinan-3-yl)methanone
SMILESCn1cc(Br)cc1C(=O)N1CCCOC1
InChIInChI=1S/C10H13BrN2O2/c1-12-6-8(11)5-9(12)10(14)13-3-2-4-15-7-13/h5-6H,2-4,7H2,1H3
InChIKeyJBMVAPUXWSWJKN-UHFFFAOYSA-N
XLogP1.61
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-methylpyrrol-2-yl)-(1,3-oxazinan-3-yl)methanone?
The IUPAC name of (4-bromo-1-methylpyrrol-2-yl)-(1,3-oxazinan-3-yl)methanone (CID 128541759) is (4-bromo-1-methylpyrrol-2-yl)-(1,3-oxazinan-3-yl)methanone.
What is the SMILES notation for (4-bromo-1-methylpyrrol-2-yl)-(1,3-oxazinan-3-yl)methanone?
The canonical SMILES for (4-bromo-1-methylpyrrol-2-yl)-(1,3-oxazinan-3-yl)methanone is Cn1cc(Br)cc1C(=O)N1CCCOC1.
What is the InChIKey of (4-bromo-1-methylpyrrol-2-yl)-(1,3-oxazinan-3-yl)methanone?
The InChIKey is JBMVAPUXWSWJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2/c1-12-6-8(11)5-9(12)10(14)13-3-2-4-15-7-13/h5-6H,2-4,7H2,1H3.
What are the key properties of (4-bromo-1-methylpyrrol-2-yl)-(1,3-oxazinan-3-yl)methanone?
(4-bromo-1-methylpyrrol-2-yl)-(1,3-oxazinan-3-yl)methanone has a molecular weight of 273.13 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-methylpyrrol-2-yl)-(1,3-oxazinan-3-yl)methanone is sourced from PubChem (CID 128541759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).