(3-bromo-5-methylphenyl)-[(3R)-3-methylmorpholin-4-yl]methanone

C13H16BrNO2 — CID 106832498

IUPAC(3-bromo-5-methylphenyl)-[(3R)-3-methylmorpholin-4-yl]methanone
SMILESCc1cc(Br)cc(C(=O)N2CCOC[C@H]2C)c1
InChIInChI=1S/C13H16BrNO2/c1-9-5-11(7-12(14)6-9)13(16)15-3-4-17-8-10(15)2/h5-7,10H,3-4,8H2,1-2H3/t10-/m1/s1
InChIKeyFYMXUKBSUNNGOV-SNVBAGLBSA-N
MW298.18 g/mol
LogP2.62
Rot. Bonds1

About (3-bromo-5-methylphenyl)-[(3R)-3-methylmorpholin-4-yl]methanone

(3-bromo-5-methylphenyl)-[(3R)-3-methylmorpholin-4-yl]methanone (PubChem CID 106832498) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is (3-bromo-5-methylphenyl)-[(3R)-3-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(3-bromo-5-methylphenyl)-[(3R)-3-methylmorpholin-4-yl]methanone
PubChem CID106832498
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name(3-bromo-5-methylphenyl)-[(3R)-3-methylmorpholin-4-yl]methanone
SMILESCc1cc(Br)cc(C(=O)N2CCOC[C@H]2C)c1
InChIInChI=1S/C13H16BrNO2/c1-9-5-11(7-12(14)6-9)13(16)15-3-4-17-8-10(15)2/h5-7,10H,3-4,8H2,1-2H3/t10-/m1/s1
InChIKeyFYMXUKBSUNNGOV-SNVBAGLBSA-N
XLogP2.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-methylphenyl)-[(3R)-3-methylmorpholin-4-yl]methanone?
The IUPAC name of (3-bromo-5-methylphenyl)-[(3R)-3-methylmorpholin-4-yl]methanone (CID 106832498) is (3-bromo-5-methylphenyl)-[(3R)-3-methylmorpholin-4-yl]methanone.
What is the SMILES notation for (3-bromo-5-methylphenyl)-[(3R)-3-methylmorpholin-4-yl]methanone?
The canonical SMILES for (3-bromo-5-methylphenyl)-[(3R)-3-methylmorpholin-4-yl]methanone is Cc1cc(Br)cc(C(=O)N2CCOC[C@H]2C)c1.
What is the InChIKey of (3-bromo-5-methylphenyl)-[(3R)-3-methylmorpholin-4-yl]methanone?
The InChIKey is FYMXUKBSUNNGOV-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-9-5-11(7-12(14)6-9)13(16)15-3-4-17-8-10(15)2/h5-7,10H,3-4,8H2,1-2H3/t10-/m1/s1.
What are the key properties of (3-bromo-5-methylphenyl)-[(3R)-3-methylmorpholin-4-yl]methanone?
(3-bromo-5-methylphenyl)-[(3R)-3-methylmorpholin-4-yl]methanone has a molecular weight of 298.18 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-methylphenyl)-[(3R)-3-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 106832498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).