3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanenitrile

C15H17BrN2O2 — CID 94199655

IUPAC3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanenitrile
SMILESCC(C)(C#N)C(=O)N1CCO[C@@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C15H17BrN2O2/c1-15(2,10-17)14(19)18-7-8-20-13(9-18)11-3-5-12(16)6-4-11/h3-6,13H,7-9H2,1-2H3/t13-/m1/s1
InChIKeyMOHJNRMCHNCEIS-CYBMUJFWSA-N
MW337.22 g/mol
LogP2.90
Rot. Bonds2

About 3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanenitrile

3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanenitrile (PubChem CID 94199655) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanenitrile
PubChem CID94199655
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanenitrile
SMILESCC(C)(C#N)C(=O)N1CCO[C@@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C15H17BrN2O2/c1-15(2,10-17)14(19)18-7-8-20-13(9-18)11-3-5-12(16)6-4-11/h3-6,13H,7-9H2,1-2H3/t13-/m1/s1
InChIKeyMOHJNRMCHNCEIS-CYBMUJFWSA-N
XLogP2.90
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)-N-tert-butylmorpholine-4-carboxamide
CID 110664959
2-(4-bromophenyl)-N-(2,2-dimethylpropyl)morpholine-4-carboxamide
CID 110664960
[2-(4-bromophenyl)morpholin-4-yl]-(4-fluorophenyl)methanone
CID 47913292
[(2R)-2-(4-bromophenyl)morpholin-4-yl]-[(2S)-oxolan-2-yl]methanone
CID 93173457
2-(4-chlorophenyl)-1-[2-(4-chlorophenyl)morpholin-4-yl]-2-methylpropan-1-one
CID 55982913
[2-(4-bromophenyl)morpholin-4-yl]-(oxolan-2-yl)methanone
CID 47404799
4-[2-(4-bromophenyl)morpholine-4-carbonyl]cyclohexane-1-carboxylic acid
CID 120673076
2-amino-1-[2-(4-bromophenyl)morpholin-4-yl]pentan-1-one
CID 119302691
methyl 4-[2-(4-bromophenyl)morpholin-4-yl]-4-oxobutanoate
CID 110664958
(2S)-2-amino-1-[2-(4-bromophenyl)morpholin-4-yl]-4-methylpentan-1-one
CID 119747734
4-amino-1-[2-(4-bromophenyl)morpholin-4-yl]pentan-1-one;hydrochloride
CID 120561194
[2-(4-bromophenyl)morpholin-4-yl]-(3,5-dinitrophenyl)methanone
CID 60587125

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanenitrile?
The IUPAC name of 3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanenitrile (CID 94199655) is 3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanenitrile.
What is the SMILES notation for 3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanenitrile?
The canonical SMILES for 3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanenitrile is CC(C)(C#N)C(=O)N1CCO[C@@H](c2ccc(Br)cc2)C1.
What is the InChIKey of 3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanenitrile?
The InChIKey is MOHJNRMCHNCEIS-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-15(2,10-17)14(19)18-7-8-20-13(9-18)11-3-5-12(16)6-4-11/h3-6,13H,7-9H2,1-2H3/t13-/m1/s1.
What are the key properties of 3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanenitrile?
3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanenitrile has a molecular weight of 337.22 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanenitrile is sourced from PubChem (CID 94199655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).