(4-bromo-3-nitrophenyl)-(2,6-dimethylmorpholin-4-yl)methanone

C13H15BrN2O4 — CID 43215243

IUPAC(4-bromo-3-nitrophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2ccc(Br)c([N+](=O)[O-])c2)CC(C)O1
InChIInChI=1S/C13H15BrN2O4/c1-8-6-15(7-9(2)20-8)13(17)10-3-4-11(14)12(5-10)16(18)19/h3-5,8-9H,6-7H2,1-2H3
InChIKeyQIPFICQSEWYOQO-UHFFFAOYSA-N
MW343.18 g/mol
LogP2.61
Rot. Bonds2

About (4-bromo-3-nitrophenyl)-(2,6-dimethylmorpholin-4-yl)methanone

(4-bromo-3-nitrophenyl)-(2,6-dimethylmorpholin-4-yl)methanone (PubChem CID 43215243) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is (4-bromo-3-nitrophenyl)-(2,6-dimethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name(4-bromo-3-nitrophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
PubChem CID43215243
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name(4-bromo-3-nitrophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2ccc(Br)c([N+](=O)[O-])c2)CC(C)O1
InChIInChI=1S/C13H15BrN2O4/c1-8-6-15(7-9(2)20-8)13(17)10-3-4-11(14)12(5-10)16(18)19/h3-5,8-9H,6-7H2,1-2H3
InChIKeyQIPFICQSEWYOQO-UHFFFAOYSA-N
XLogP2.61
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-3-methylphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 66817211
(4-bromo-3-fluorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 103932972
(3,4-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104958545
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone
CID 2247674
(2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone
CID 2832217
(3-bromo-4-chlorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 113354405
[4-(benzylamino)-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 34281724
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
methyl 1-(4-bromo-3-nitrobenzoyl)pyrrolidine-3-carboxylate
CID 78985801
(2-bromo-5-fluoro-3-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 96536538
(3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-nitrophenyl)methanone
CID 103713639
[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 51937054

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-nitrophenyl)-(2,6-dimethylmorpholin-4-yl)methanone?
The IUPAC name of (4-bromo-3-nitrophenyl)-(2,6-dimethylmorpholin-4-yl)methanone (CID 43215243) is (4-bromo-3-nitrophenyl)-(2,6-dimethylmorpholin-4-yl)methanone.
What is the SMILES notation for (4-bromo-3-nitrophenyl)-(2,6-dimethylmorpholin-4-yl)methanone?
The canonical SMILES for (4-bromo-3-nitrophenyl)-(2,6-dimethylmorpholin-4-yl)methanone is CC1CN(C(=O)c2ccc(Br)c([N+](=O)[O-])c2)CC(C)O1.
What is the InChIKey of (4-bromo-3-nitrophenyl)-(2,6-dimethylmorpholin-4-yl)methanone?
The InChIKey is QIPFICQSEWYOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c1-8-6-15(7-9(2)20-8)13(17)10-3-4-11(14)12(5-10)16(18)19/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of (4-bromo-3-nitrophenyl)-(2,6-dimethylmorpholin-4-yl)methanone?
(4-bromo-3-nitrophenyl)-(2,6-dimethylmorpholin-4-yl)methanone has a molecular weight of 343.18 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-nitrophenyl)-(2,6-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 43215243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).