(5S)-5-(2-bromo-4-pyridinyl)morpholin-3-one

C9H9BrN2O2 — CID 130699843

IUPAC(5S)-5-(2-bromo-4-pyridinyl)morpholin-3-one
SMILESO=C1COC[C@H](c2ccnc(Br)c2)N1
InChIInChI=1S/C9H9BrN2O2/c10-8-3-6(1-2-11-8)7-4-14-5-9(13)12-7/h1-3,7H,4-5H2,(H,12,13)/t7-/m1/s1
InChIKeyIPFSJLXNCPNYMY-SSDOTTSWSA-N
MW257.09 g/mol
LogP1.03
Rot. Bonds1

About (5S)-5-(2-bromo-4-pyridinyl)morpholin-3-one

(5S)-5-(2-bromo-4-pyridinyl)morpholin-3-one (PubChem CID 130699843) has the molecular formula C9H9BrN2O2 and a molecular weight of 257.09 g/mol. Its IUPAC name is (5S)-5-(2-bromo-4-pyridinyl)morpholin-3-one.

Molecular Properties

Compound Name(5S)-5-(2-bromo-4-pyridinyl)morpholin-3-one
PubChem CID130699843
Molecular FormulaC9H9BrN2O2
Molecular Weight257.09 g/mol
Exact Mass255.98
IUPAC Name(5S)-5-(2-bromo-4-pyridinyl)morpholin-3-one
SMILESO=C1COC[C@H](c2ccnc(Br)c2)N1
InChIInChI=1S/C9H9BrN2O2/c10-8-3-6(1-2-11-8)7-4-14-5-9(13)12-7/h1-3,7H,4-5H2,(H,12,13)/t7-/m1/s1
InChIKeyIPFSJLXNCPNYMY-SSDOTTSWSA-N
XLogP1.03
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-bromo-4-pyridinyl)morpholin-3-one?
The IUPAC name of (5S)-5-(2-bromo-4-pyridinyl)morpholin-3-one (CID 130699843) is (5S)-5-(2-bromo-4-pyridinyl)morpholin-3-one.
What is the SMILES notation for (5S)-5-(2-bromo-4-pyridinyl)morpholin-3-one?
The canonical SMILES for (5S)-5-(2-bromo-4-pyridinyl)morpholin-3-one is O=C1COC[C@H](c2ccnc(Br)c2)N1.
What is the InChIKey of (5S)-5-(2-bromo-4-pyridinyl)morpholin-3-one?
The InChIKey is IPFSJLXNCPNYMY-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H9BrN2O2/c10-8-3-6(1-2-11-8)7-4-14-5-9(13)12-7/h1-3,7H,4-5H2,(H,12,13)/t7-/m1/s1.
What are the key properties of (5S)-5-(2-bromo-4-pyridinyl)morpholin-3-one?
(5S)-5-(2-bromo-4-pyridinyl)morpholin-3-one has a molecular weight of 257.09 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-bromo-4-pyridinyl)morpholin-3-one is sourced from PubChem (CID 130699843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).