(2-bromo-4-pyridinyl)-[(3R)-3-methylmorpholin-4-yl]methanone

C11H13BrN2O2 — CID 106832524

IUPAC(2-bromo-4-pyridinyl)-[(3R)-3-methylmorpholin-4-yl]methanone
SMILESC[C@@H]1COCCN1C(=O)c1ccnc(Br)c1
InChIInChI=1S/C11H13BrN2O2/c1-8-7-16-5-4-14(8)11(15)9-2-3-13-10(12)6-9/h2-3,6,8H,4-5,7H2,1H3/t8-/m1/s1
InChIKeyKWKMCDSTLIMGQK-MRVPVSSYSA-N
MW285.14 g/mol
LogP1.71
Rot. Bonds1

About (2-bromo-4-pyridinyl)-[(3R)-3-methylmorpholin-4-yl]methanone

(2-bromo-4-pyridinyl)-[(3R)-3-methylmorpholin-4-yl]methanone (PubChem CID 106832524) has the molecular formula C11H13BrN2O2 and a molecular weight of 285.14 g/mol. Its IUPAC name is (2-bromo-4-pyridinyl)-[(3R)-3-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(2-bromo-4-pyridinyl)-[(3R)-3-methylmorpholin-4-yl]methanone
PubChem CID106832524
Molecular FormulaC11H13BrN2O2
Molecular Weight285.14 g/mol
Exact Mass284.02
IUPAC Name(2-bromo-4-pyridinyl)-[(3R)-3-methylmorpholin-4-yl]methanone
SMILESC[C@@H]1COCCN1C(=O)c1ccnc(Br)c1
InChIInChI=1S/C11H13BrN2O2/c1-8-7-16-5-4-14(8)11(15)9-2-3-13-10(12)6-9/h2-3,6,8H,4-5,7H2,1H3/t8-/m1/s1
InChIKeyKWKMCDSTLIMGQK-MRVPVSSYSA-N
XLogP1.71
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 51.71
H-Bond Donors ≤ 50
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 (2-bromo-4-pyridinyl)-[(3R)-3-methylmorpholin-4-yl]methanone?
The IUPAC name of (2-bromo-4-pyridinyl)-[(3R)-3-methylmorpholin-4-yl]methanone (CID 106832524) is (2-bromo-4-pyridinyl)-[(3R)-3-methylmorpholin-4-yl]methanone.
What is the SMILES notation for (2-bromo-4-pyridinyl)-[(3R)-3-methylmorpholin-4-yl]methanone?
The canonical SMILES for (2-bromo-4-pyridinyl)-[(3R)-3-methylmorpholin-4-yl]methanone is C[C@@H]1COCCN1C(=O)c1ccnc(Br)c1.
What is the InChIKey of (2-bromo-4-pyridinyl)-[(3R)-3-methylmorpholin-4-yl]methanone?
The InChIKey is KWKMCDSTLIMGQK-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H13BrN2O2/c1-8-7-16-5-4-14(8)11(15)9-2-3-13-10(12)6-9/h2-3,6,8H,4-5,7H2,1H3/t8-/m1/s1.
What are the key properties of (2-bromo-4-pyridinyl)-[(3R)-3-methylmorpholin-4-yl]methanone?
(2-bromo-4-pyridinyl)-[(3R)-3-methylmorpholin-4-yl]methanone has a molecular weight of 285.14 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-pyridinyl)-[(3R)-3-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 106832524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).