4-[4-(bromomethyl)-2-nitrophenyl]-2,6-dimethylthiomorpholine

C13H17BrN2O2S — CID 107083895

IUPAC4-[4-(bromomethyl)-2-nitrophenyl]-2,6-dimethylthiomorpholine
SMILESCC1CN(c2ccc(CBr)cc2[N+](=O)[O-])CC(C)S1
InChIInChI=1S/C13H17BrN2O2S/c1-9-7-15(8-10(2)19-9)12-4-3-11(6-14)5-13(12)16(17)18/h3-5,9-10H,6-8H2,1-2H3
InChIKeyKFXSDYLJSRYNOP-UHFFFAOYSA-N
MW345.26 g/mol
LogP3.82
Rot. Bonds3

About 4-[4-(bromomethyl)-2-nitrophenyl]-2,6-dimethylthiomorpholine

4-[4-(bromomethyl)-2-nitrophenyl]-2,6-dimethylthiomorpholine (PubChem CID 107083895) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is 4-[4-(bromomethyl)-2-nitrophenyl]-2,6-dimethylthiomorpholine.

Molecular Properties

Compound Name4-[4-(bromomethyl)-2-nitrophenyl]-2,6-dimethylthiomorpholine
PubChem CID107083895
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name4-[4-(bromomethyl)-2-nitrophenyl]-2,6-dimethylthiomorpholine
SMILESCC1CN(c2ccc(CBr)cc2[N+](=O)[O-])CC(C)S1
InChIInChI=1S/C13H17BrN2O2S/c1-9-7-15(8-10(2)19-9)12-4-3-11(6-14)5-13(12)16(17)18/h3-5,9-10H,6-8H2,1-2H3
InChIKeyKFXSDYLJSRYNOP-UHFFFAOYSA-N
XLogP3.82
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(bromomethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine
CID 107085461
[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol
CID 28963407
1-[4-(bromomethyl)-2-nitrophenyl]-4,4-dimethylazepane
CID 107084112
1-[4-(bromomethyl)-2-nitrophenyl]-3-(trifluoromethyl)piperidine
CID 107084203
4-[4-(bromomethyl)-2-nitrophenyl]-3-methylmorpholine
CID 107080268
1-[4-(chloromethyl)-2-nitrophenyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81475264
[4-[4-(hydroxymethyl)-2-nitrophenyl]-6-methylmorpholin-2-yl]methanol
CID 102933448
1-[1-[4-(bromomethyl)-2-nitrophenyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 107082885
1-[4-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine
CID 43122182
(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine
CID 7275416
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile
CID 40560292
[4-(2-methyl-1,4-oxazepan-4-yl)-3-nitrophenyl]methanol
CID 62974876

Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)-2-nitrophenyl]-2,6-dimethylthiomorpholine?
The IUPAC name of 4-[4-(bromomethyl)-2-nitrophenyl]-2,6-dimethylthiomorpholine (CID 107083895) is 4-[4-(bromomethyl)-2-nitrophenyl]-2,6-dimethylthiomorpholine.
What is the SMILES notation for 4-[4-(bromomethyl)-2-nitrophenyl]-2,6-dimethylthiomorpholine?
The canonical SMILES for 4-[4-(bromomethyl)-2-nitrophenyl]-2,6-dimethylthiomorpholine is CC1CN(c2ccc(CBr)cc2[N+](=O)[O-])CC(C)S1.
What is the InChIKey of 4-[4-(bromomethyl)-2-nitrophenyl]-2,6-dimethylthiomorpholine?
The InChIKey is KFXSDYLJSRYNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c1-9-7-15(8-10(2)19-9)12-4-3-11(6-14)5-13(12)16(17)18/h3-5,9-10H,6-8H2,1-2H3.
What are the key properties of 4-[4-(bromomethyl)-2-nitrophenyl]-2,6-dimethylthiomorpholine?
4-[4-(bromomethyl)-2-nitrophenyl]-2,6-dimethylthiomorpholine has a molecular weight of 345.26 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)-2-nitrophenyl]-2,6-dimethylthiomorpholine is sourced from PubChem (CID 107083895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).