2,2-dibromo-1-morpholin-4-yl-3-phenylpropane-1,3-dione

C13H13Br2NO3 — CID 569666

IUPAC2,2-dibromo-1-morpholin-4-yl-3-phenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(Br)(Br)C(=O)N1CCOCC1
InChIInChI=1S/C13H13Br2NO3/c14-13(15,11(17)10-4-2-1-3-5-10)12(18)16-6-8-19-9-7-16/h1-5H,6-9H2
InChIKeyDGNFFVORWLCEEU-UHFFFAOYSA-N
MW391.06 g/mol
LogP2.21
Rot. Bonds3

About 2,2-dibromo-1-morpholin-4-yl-3-phenylpropane-1,3-dione

2,2-dibromo-1-morpholin-4-yl-3-phenylpropane-1,3-dione (PubChem CID 569666) has the molecular formula C13H13Br2NO3 and a molecular weight of 391.06 g/mol. Its IUPAC name is 2,2-dibromo-1-morpholin-4-yl-3-phenylpropane-1,3-dione.

Molecular Properties

Compound Name2,2-dibromo-1-morpholin-4-yl-3-phenylpropane-1,3-dione
PubChem CID569666
Molecular FormulaC13H13Br2NO3
Molecular Weight391.06 g/mol
Exact Mass388.93
IUPAC Name2,2-dibromo-1-morpholin-4-yl-3-phenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(Br)(Br)C(=O)N1CCOCC1
InChIInChI=1S/C13H13Br2NO3/c14-13(15,11(17)10-4-2-1-3-5-10)12(18)16-6-8-19-9-7-16/h1-5H,6-9H2
InChIKeyDGNFFVORWLCEEU-UHFFFAOYSA-N
XLogP2.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.06
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-hydrazinyl-1-morpholin-4-yl-2-phenylpropan-1-one
CID 126609472
[4-(morpholine-4-carbothioyl)phenyl] benzoate
CID 780934
(5-benzoyl-1,4,5-oxadiazepan-4-yl)-phenylmethanone
CID 12845384
4-[(E)-2-nitroso-1,2-diphenylethenyl]morpholine
CID 3003847
benzoic acid;oxane
CID 158907979
2-methyl-3-morpholin-4-yl-3-oxo-2-phenylpropanenitrile
CID 14076583
4-[(E)-2-nitroso-1,2-diphenylethenyl]morpholine;hydrochloride
CID 54603340
4-[(E)-2-nitro-1,2-diphenylethenyl]morpholine
CID 14814554
(2Z)-1-morpholin-4-yl-2-(1-phenylethylidene)butane-1,3-dione
CID 11380289
4-[(Z)-2-bromo-2-nitro-1-phenylethenyl]morpholine
CID 921984
4-[(Z)-2-nitro-1,2-diphenylethenyl]morpholine
CID 12972641
(2R)-2-morpholin-4-yl-1,3-diphenylpropan-1-one
CID 7000195

Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-1-morpholin-4-yl-3-phenylpropane-1,3-dione?
The IUPAC name of 2,2-dibromo-1-morpholin-4-yl-3-phenylpropane-1,3-dione (CID 569666) is 2,2-dibromo-1-morpholin-4-yl-3-phenylpropane-1,3-dione.
What is the SMILES notation for 2,2-dibromo-1-morpholin-4-yl-3-phenylpropane-1,3-dione?
The canonical SMILES for 2,2-dibromo-1-morpholin-4-yl-3-phenylpropane-1,3-dione is O=C(c1ccccc1)C(Br)(Br)C(=O)N1CCOCC1.
What is the InChIKey of 2,2-dibromo-1-morpholin-4-yl-3-phenylpropane-1,3-dione?
The InChIKey is DGNFFVORWLCEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NO3/c14-13(15,11(17)10-4-2-1-3-5-10)12(18)16-6-8-19-9-7-16/h1-5H,6-9H2.
What are the key properties of 2,2-dibromo-1-morpholin-4-yl-3-phenylpropane-1,3-dione?
2,2-dibromo-1-morpholin-4-yl-3-phenylpropane-1,3-dione has a molecular weight of 391.06 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-1-morpholin-4-yl-3-phenylpropane-1,3-dione is sourced from PubChem (CID 569666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).