(2S)-4-bromo-2-methyl-2-prop-2-enylmorpholin-3-one

C8H12BrNO2 — CID 153398807

IUPAC(2S)-4-bromo-2-methyl-2-prop-2-enylmorpholin-3-one
SMILESC=CC[C@]1(C)OCCN(Br)C1=O
InChIInChI=1S/C8H12BrNO2/c1-3-4-8(2)7(11)10(9)5-6-12-8/h3H,1,4-6H2,2H3/t8-/m0/s1
InChIKeyONXLIVMMINSFEG-QMMMGPOBSA-N
MW234.09 g/mol
LogP1.49
Rot. Bonds2

About (2S)-4-bromo-2-methyl-2-prop-2-enylmorpholin-3-one

(2S)-4-bromo-2-methyl-2-prop-2-enylmorpholin-3-one (PubChem CID 153398807) has the molecular formula C8H12BrNO2 and a molecular weight of 234.09 g/mol. Its IUPAC name is (2S)-4-bromo-2-methyl-2-prop-2-enylmorpholin-3-one.

Molecular Properties

Compound Name(2S)-4-bromo-2-methyl-2-prop-2-enylmorpholin-3-one
PubChem CID153398807
Molecular FormulaC8H12BrNO2
Molecular Weight234.09 g/mol
Exact Mass233.01
IUPAC Name(2S)-4-bromo-2-methyl-2-prop-2-enylmorpholin-3-one
SMILESC=CC[C@]1(C)OCCN(Br)C1=O
InChIInChI=1S/C8H12BrNO2/c1-3-4-8(2)7(11)10(9)5-6-12-8/h3H,1,4-6H2,2H3/t8-/m0/s1
InChIKeyONXLIVMMINSFEG-QMMMGPOBSA-N
XLogP1.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.09
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methyl-2-prop-2-enylmorpholin-3-one
CID 89318255
(2S)-4-hydroxy-2-methyl-2-prop-2-enylmorpholin-3-one
CID 89318273
4-Methyl-2-prop-2-enylmorpholin-3-one
CID 141957621
2-Methyl-2-prop-2-enylmorpholin-3-one
CID 146327248
(2R)-2-ethyl-2-prop-2-enylmorpholin-3-one
CID 146327482
CID 153398802
CID 153398802
(2S)-2,4-dimethyl-2-prop-2-enylmorpholin-3-one
CID 155131475
2-Ethyl-2-prop-2-enylmorpholin-3-one
CID 175119998
(2S,3S)-2-methoxy-3-methyl-1-piperidin-1-ylpent-4-en-1-one
CID 10680015
(2R,3S)-2-methoxy-3-methyl-1-piperidin-1-ylpent-4-en-1-one
CID 10703722
(E)-7-methyl-2-[(2-methylpropan-2-yl)oxy]-1-morpholin-4-yloct-4-en-1-one
CID 23241161
(2S)-2-methoxy-1-morpholin-4-ylpent-4-en-1-one
CID 101105012

Frequently Asked Questions

What is the IUPAC name of (2S)-4-bromo-2-methyl-2-prop-2-enylmorpholin-3-one?
The IUPAC name of (2S)-4-bromo-2-methyl-2-prop-2-enylmorpholin-3-one (CID 153398807) is (2S)-4-bromo-2-methyl-2-prop-2-enylmorpholin-3-one.
What is the SMILES notation for (2S)-4-bromo-2-methyl-2-prop-2-enylmorpholin-3-one?
The canonical SMILES for (2S)-4-bromo-2-methyl-2-prop-2-enylmorpholin-3-one is C=CC[C@]1(C)OCCN(Br)C1=O.
What is the InChIKey of (2S)-4-bromo-2-methyl-2-prop-2-enylmorpholin-3-one?
The InChIKey is ONXLIVMMINSFEG-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H12BrNO2/c1-3-4-8(2)7(11)10(9)5-6-12-8/h3H,1,4-6H2,2H3/t8-/m0/s1.
What are the key properties of (2S)-4-bromo-2-methyl-2-prop-2-enylmorpholin-3-one?
(2S)-4-bromo-2-methyl-2-prop-2-enylmorpholin-3-one has a molecular weight of 234.09 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-bromo-2-methyl-2-prop-2-enylmorpholin-3-one is sourced from PubChem (CID 153398807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).