5-bromo-2,3-dihydropyrrolizin-1-one;2,3-dihydropyrrolizin-1-one;methane

C16H21BrN2O2 — CID 157368615

IUPAC5-bromo-2,3-dihydropyrrolizin-1-one;2,3-dihydropyrrolizin-1-one;methane
SMILESC.C.O=C1CCn2c(Br)ccc21.O=C1CCn2cccc21
InChIInChI=1S/C7H6BrNO.C7H7NO.2CH4/c8-7-2-1-5-6(10)3-4-9(5)7;9-7-3-5-8-4-1-2-6(7)8;;/h1-2H,3-4H2;1-2,4H,3,5H2;2*1H4
InChIKeyBJMGPVZERNMBFA-UHFFFAOYSA-N
MW353.26 g/mol
LogP4.18
Rot. Bonds

About 5-bromo-2,3-dihydropyrrolizin-1-one;2,3-dihydropyrrolizin-1-one;methane

5-bromo-2,3-dihydropyrrolizin-1-one;2,3-dihydropyrrolizin-1-one;methane (PubChem CID 157368615) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 5-bromo-2,3-dihydropyrrolizin-1-one;2,3-dihydropyrrolizin-1-one;methane.

Molecular Properties

Compound Name5-bromo-2,3-dihydropyrrolizin-1-one;2,3-dihydropyrrolizin-1-one;methane
PubChem CID157368615
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name5-bromo-2,3-dihydropyrrolizin-1-one;2,3-dihydropyrrolizin-1-one;methane
SMILESC.C.O=C1CCn2c(Br)ccc21.O=C1CCn2cccc21
InChIInChI=1S/C7H6BrNO.C7H7NO.2CH4/c8-7-2-1-5-6(10)3-4-9(5)7;9-7-3-5-8-4-1-2-6(7)8;;/h1-2H,3-4H2;1-2,4H,3,5H2;2*1H4
InChIKeyBJMGPVZERNMBFA-UHFFFAOYSA-N
XLogP4.18
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dihydropyrrolizin-1-one;2,3-dihydropyrrolizin-1-one;methane?
The IUPAC name of 5-bromo-2,3-dihydropyrrolizin-1-one;2,3-dihydropyrrolizin-1-one;methane (CID 157368615) is 5-bromo-2,3-dihydropyrrolizin-1-one;2,3-dihydropyrrolizin-1-one;methane.
What is the SMILES notation for 5-bromo-2,3-dihydropyrrolizin-1-one;2,3-dihydropyrrolizin-1-one;methane?
The canonical SMILES for 5-bromo-2,3-dihydropyrrolizin-1-one;2,3-dihydropyrrolizin-1-one;methane is C.C.O=C1CCn2c(Br)ccc21.O=C1CCn2cccc21.
What is the InChIKey of 5-bromo-2,3-dihydropyrrolizin-1-one;2,3-dihydropyrrolizin-1-one;methane?
The InChIKey is BJMGPVZERNMBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO.C7H7NO.2CH4/c8-7-2-1-5-6(10)3-4-9(5)7;9-7-3-5-8-4-1-2-6(7)8;;/h1-2H,3-4H2;1-2,4H,3,5H2;2*1H4.
What are the key properties of 5-bromo-2,3-dihydropyrrolizin-1-one;2,3-dihydropyrrolizin-1-one;methane?
5-bromo-2,3-dihydropyrrolizin-1-one;2,3-dihydropyrrolizin-1-one;methane has a molecular weight of 353.26 g/mol, XLogP of 4.18, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dihydropyrrolizin-1-one;2,3-dihydropyrrolizin-1-one;methane is sourced from PubChem (CID 157368615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).