(2S)-2-(5-bromo-3-morpholin-4-yl-2-oxo-1-pyridinyl)propanenitrile

C12H14BrN3O2 — CID 90408167

IUPAC(2S)-2-(5-bromo-3-morpholin-4-yl-2-oxo-1-pyridinyl)propanenitrile
SMILESC[C@@H](C#N)n1cc(Br)cc(N2CCOCC2)c1=O
InChIInChI=1S/C12H14BrN3O2/c1-9(7-14)16-8-10(13)6-11(12(16)17)15-2-4-18-5-3-15/h6,8-9H,2-5H2,1H3/t9-/m0/s1
InChIKeyBCNGYLBMMXNFCY-VIFPVBQESA-N
MW312.17 g/mol
LogP1.53
Rot. Bonds2

About (2S)-2-(5-bromo-3-morpholin-4-yl-2-oxo-1-pyridinyl)propanenitrile

(2S)-2-(5-bromo-3-morpholin-4-yl-2-oxo-1-pyridinyl)propanenitrile (PubChem CID 90408167) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is (2S)-2-(5-bromo-3-morpholin-4-yl-2-oxo-1-pyridinyl)propanenitrile.

Molecular Properties

Compound Name(2S)-2-(5-bromo-3-morpholin-4-yl-2-oxo-1-pyridinyl)propanenitrile
PubChem CID90408167
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name(2S)-2-(5-bromo-3-morpholin-4-yl-2-oxo-1-pyridinyl)propanenitrile
SMILESC[C@@H](C#N)n1cc(Br)cc(N2CCOCC2)c1=O
InChIInChI=1S/C12H14BrN3O2/c1-9(7-14)16-8-10(13)6-11(12(16)17)15-2-4-18-5-3-15/h6,8-9H,2-5H2,1H3/t9-/m0/s1
InChIKeyBCNGYLBMMXNFCY-VIFPVBQESA-N
XLogP1.53
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-1-isopropyl-3-morpholinopyridin-2(1H)-one
CID 90408099
5-bromo-1-ethyl-3-morpholinopyridin-2(1H)-one
CID 90408118
2-(5-Bromo-3-morpholin-4-yl-2-oxo-1-pyridinyl)propanenitrile
CID 90408170
5-bromo-1-(2-hydroxyethyl)-3-morpholinopyridin-2(1H)-one
CID 90408554
2-(5-Bromo-3-morpholin-4-yl-2-oxo-1-pyridinyl)acetonitrile
CID 90408596
5-bromo-1-methyl-3-morpholinopyridin-2(1H)-one
CID 90408938
3-bromo-1-methyl-5-morpholinopyridin-2(1H)-one
CID 90409027
(2R)-2-(5-bromo-3-morpholin-4-yl-2-oxo-1-pyridinyl)propanenitrile
CID 90409154
5-Bromo-3-morpholinopyridin-2-ol
CID 90409853
1-Methyl-3-morpholin-4-ylpyridin-2-one
CID 140320787
5-Amino-3-morpholin-4-yl-1-propan-2-ylpyridin-2-one
CID 149649806
1-Ethyl-3-morpholin-4-ylpyridin-2-one
CID 150124309

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-bromo-3-morpholin-4-yl-2-oxo-1-pyridinyl)propanenitrile?
The IUPAC name of (2S)-2-(5-bromo-3-morpholin-4-yl-2-oxo-1-pyridinyl)propanenitrile (CID 90408167) is (2S)-2-(5-bromo-3-morpholin-4-yl-2-oxo-1-pyridinyl)propanenitrile.
What is the SMILES notation for (2S)-2-(5-bromo-3-morpholin-4-yl-2-oxo-1-pyridinyl)propanenitrile?
The canonical SMILES for (2S)-2-(5-bromo-3-morpholin-4-yl-2-oxo-1-pyridinyl)propanenitrile is C[C@@H](C#N)n1cc(Br)cc(N2CCOCC2)c1=O.
What is the InChIKey of (2S)-2-(5-bromo-3-morpholin-4-yl-2-oxo-1-pyridinyl)propanenitrile?
The InChIKey is BCNGYLBMMXNFCY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-9(7-14)16-8-10(13)6-11(12(16)17)15-2-4-18-5-3-15/h6,8-9H,2-5H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-2-(5-bromo-3-morpholin-4-yl-2-oxo-1-pyridinyl)propanenitrile?
(2S)-2-(5-bromo-3-morpholin-4-yl-2-oxo-1-pyridinyl)propanenitrile has a molecular weight of 312.17 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-bromo-3-morpholin-4-yl-2-oxo-1-pyridinyl)propanenitrile is sourced from PubChem (CID 90408167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).