6-[(2-iodo-4-nitrophenoxy)methyl]-2,2-dimethylmorpholine

C13H17IN2O4 — CID 114775752

IUPAC6-[(2-iodo-4-nitrophenoxy)methyl]-2,2-dimethylmorpholine
SMILESCC1(C)CNCC(COc2ccc([N+](=O)[O-])cc2I)O1
InChIInChI=1S/C13H17IN2O4/c1-13(2)8-15-6-10(20-13)7-19-12-4-3-9(16(17)18)5-11(12)14/h3-5,10,15H,6-8H2,1-2H3
InChIKeyYEGBMVWKIMAZGH-UHFFFAOYSA-N
MW392.19 g/mol
LogP2.35
Rot. Bonds4

About 6-[(2-iodo-4-nitrophenoxy)methyl]-2,2-dimethylmorpholine

6-[(2-iodo-4-nitrophenoxy)methyl]-2,2-dimethylmorpholine (PubChem CID 114775752) has the molecular formula C13H17IN2O4 and a molecular weight of 392.19 g/mol. Its IUPAC name is 6-[(2-iodo-4-nitrophenoxy)methyl]-2,2-dimethylmorpholine.

Molecular Properties

Compound Name6-[(2-iodo-4-nitrophenoxy)methyl]-2,2-dimethylmorpholine
PubChem CID114775752
Molecular FormulaC13H17IN2O4
Molecular Weight392.19 g/mol
Exact Mass392.02
IUPAC Name6-[(2-iodo-4-nitrophenoxy)methyl]-2,2-dimethylmorpholine
SMILESCC1(C)CNCC(COc2ccc([N+](=O)[O-])cc2I)O1
InChIInChI=1S/C13H17IN2O4/c1-13(2)8-15-6-10(20-13)7-19-12-4-3-9(16(17)18)5-11(12)14/h3-5,10,15H,6-8H2,1-2H3
InChIKeyYEGBMVWKIMAZGH-UHFFFAOYSA-N
XLogP2.35
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.19
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

2,2-dimethyl-6-[(2-nitrophenoxy)methyl]morpholine
CID 114775829
6-[(2,6-dichloro-4-nitrophenoxy)methyl]-2,2-dimethylmorpholine
CID 106891998
6-[(6,6-dimethylmorpholin-2-yl)methoxy]-5-nitropyridine-3-carbonitrile
CID 103473350
6-[(5-chloro-3-nitro-2-pyridinyl)oxymethyl]-2,2-dimethylmorpholine
CID 114775810
5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methoxy]benzamide
CID 114775879
2-[(6,6-dimethylmorpholin-2-yl)methoxy]-N-methylbenzenesulfonamide
CID 114775875
2,2-dimethyl-6-[(2-nitrophenyl)methoxymethyl]morpholine
CID 114775521
4-[(6,6-dimethylmorpholin-2-yl)methoxy]benzonitrile
CID 114775943
3-(2-iodo-4-nitrophenoxy)piperidine
CID 66093717
5-[(2-chloro-5-nitrophenoxy)methyl]-2,2-dimethyloxolane
CID 116525449
2-[(2-methoxy-5-nitrophenoxy)methyl]oxirane
CID 16784964
3-[(2-methoxy-5-nitrophenoxy)methyl]azetidine
CID 112745306

Frequently Asked Questions

What is the IUPAC name of 6-[(2-iodo-4-nitrophenoxy)methyl]-2,2-dimethylmorpholine?
The IUPAC name of 6-[(2-iodo-4-nitrophenoxy)methyl]-2,2-dimethylmorpholine (CID 114775752) is 6-[(2-iodo-4-nitrophenoxy)methyl]-2,2-dimethylmorpholine.
What is the SMILES notation for 6-[(2-iodo-4-nitrophenoxy)methyl]-2,2-dimethylmorpholine?
The canonical SMILES for 6-[(2-iodo-4-nitrophenoxy)methyl]-2,2-dimethylmorpholine is CC1(C)CNCC(COc2ccc([N+](=O)[O-])cc2I)O1.
What is the InChIKey of 6-[(2-iodo-4-nitrophenoxy)methyl]-2,2-dimethylmorpholine?
The InChIKey is YEGBMVWKIMAZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O4/c1-13(2)8-15-6-10(20-13)7-19-12-4-3-9(16(17)18)5-11(12)14/h3-5,10,15H,6-8H2,1-2H3.
What are the key properties of 6-[(2-iodo-4-nitrophenoxy)methyl]-2,2-dimethylmorpholine?
6-[(2-iodo-4-nitrophenoxy)methyl]-2,2-dimethylmorpholine has a molecular weight of 392.19 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-iodo-4-nitrophenoxy)methyl]-2,2-dimethylmorpholine is sourced from PubChem (CID 114775752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).