methyl 4-(3-methoxy-4-nitrophenyl)morpholine-2-carboxylate

C13H16N2O6 — CID 79033453

IUPACmethyl 4-(3-methoxy-4-nitrophenyl)morpholine-2-carboxylate
SMILESCOC(=O)C1CN(c2ccc([N+](=O)[O-])c(OC)c2)CCO1
InChIInChI=1S/C13H16N2O6/c1-19-11-7-9(3-4-10(11)15(17)18)14-5-6-21-12(8-14)13(16)20-2/h3-4,7,12H,5-6,8H2,1-2H3
InChIKeyQDORGRJIYIOMKQ-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.98
Rot. Bonds4

About methyl 4-(3-methoxy-4-nitrophenyl)morpholine-2-carboxylate

methyl 4-(3-methoxy-4-nitrophenyl)morpholine-2-carboxylate (PubChem CID 79033453) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is methyl 4-(3-methoxy-4-nitrophenyl)morpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-methoxy-4-nitrophenyl)morpholine-2-carboxylate
PubChem CID79033453
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Namemethyl 4-(3-methoxy-4-nitrophenyl)morpholine-2-carboxylate
SMILESCOC(=O)C1CN(c2ccc([N+](=O)[O-])c(OC)c2)CCO1
InChIInChI=1S/C13H16N2O6/c1-19-11-7-9(3-4-10(11)15(17)18)14-5-6-21-12(8-14)13(16)20-2/h3-4,7,12H,5-6,8H2,1-2H3
InChIKeyQDORGRJIYIOMKQ-UHFFFAOYSA-N
XLogP0.98
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl 4-(3-nitrophenyl)morpholine-2-carboxylate
CID 78926285
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
1-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 65249752
methyl 4-(2-methyl-6-nitrophenyl)morpholine-2-carboxylate
CID 78926201
methyl 4-(4-cyano-3-methylphenyl)morpholine-2-carboxylate
CID 115534628
methyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate
CID 133444504
methyl 4-(2-fluoro-4-nitrophenyl)morpholine-2-carboxylate
CID 78926230
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
methyl 4-(4-ethylsulfonylphenyl)morpholine-2-carboxylate
CID 115538578
methyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate
CID 36722872
1-[2-(hydroxymethyl)-4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]ethanone
CID 68592928
1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine
CID 178015607

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methoxy-4-nitrophenyl)morpholine-2-carboxylate?
The IUPAC name of methyl 4-(3-methoxy-4-nitrophenyl)morpholine-2-carboxylate (CID 79033453) is methyl 4-(3-methoxy-4-nitrophenyl)morpholine-2-carboxylate.
What is the SMILES notation for methyl 4-(3-methoxy-4-nitrophenyl)morpholine-2-carboxylate?
The canonical SMILES for methyl 4-(3-methoxy-4-nitrophenyl)morpholine-2-carboxylate is COC(=O)C1CN(c2ccc([N+](=O)[O-])c(OC)c2)CCO1.
What is the InChIKey of methyl 4-(3-methoxy-4-nitrophenyl)morpholine-2-carboxylate?
The InChIKey is QDORGRJIYIOMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-19-11-7-9(3-4-10(11)15(17)18)14-5-6-21-12(8-14)13(16)20-2/h3-4,7,12H,5-6,8H2,1-2H3.
What are the key properties of methyl 4-(3-methoxy-4-nitrophenyl)morpholine-2-carboxylate?
methyl 4-(3-methoxy-4-nitrophenyl)morpholine-2-carboxylate has a molecular weight of 296.28 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methoxy-4-nitrophenyl)morpholine-2-carboxylate is sourced from PubChem (CID 79033453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).