methyl 4-(5-chloro-2-methyl-4-nitrophenyl)morpholine-3-carboxylate

C13H15ClN2O5 — CID 104775195

IUPACmethyl 4-(5-chloro-2-methyl-4-nitrophenyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1c1cc(Cl)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H15ClN2O5/c1-8-5-11(16(18)19)9(14)6-10(8)15-3-4-21-7-12(15)13(17)20-2/h5-6,12H,3-4,7H2,1-2H3
InChIKeyGGSPQXXKQWUJPV-UHFFFAOYSA-N
MW314.73 g/mol
LogP1.93
Rot. Bonds3

About methyl 4-(5-chloro-2-methyl-4-nitrophenyl)morpholine-3-carboxylate

methyl 4-(5-chloro-2-methyl-4-nitrophenyl)morpholine-3-carboxylate (PubChem CID 104775195) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.73 g/mol. Its IUPAC name is methyl 4-(5-chloro-2-methyl-4-nitrophenyl)morpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5-chloro-2-methyl-4-nitrophenyl)morpholine-3-carboxylate
PubChem CID104775195
Molecular FormulaC13H15ClN2O5
Molecular Weight314.73 g/mol
Exact Mass314.07
IUPAC Namemethyl 4-(5-chloro-2-methyl-4-nitrophenyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1c1cc(Cl)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H15ClN2O5/c1-8-5-11(16(18)19)9(14)6-10(8)15-3-4-21-7-12(15)13(17)20-2/h5-6,12H,3-4,7H2,1-2H3
InChIKeyGGSPQXXKQWUJPV-UHFFFAOYSA-N
XLogP1.93
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(5-chloro-2-nitrophenyl)morpholine-3-carboxylate
CID 104775116
methyl 4-(5-bromo-2-nitrophenyl)morpholine-3-carboxylate
CID 104775288
methyl 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylate
CID 115556262
methyl 4-(3-methyl-5-nitro-2-pyridinyl)morpholine-3-carboxylate
CID 104775304
methyl 4-(4-chloro-2,5-difluorobenzoyl)morpholine-3-carboxylate
CID 115868973
methyl 4-(3-chloro-2-pyridinyl)morpholine-3-carboxylate
CID 104775121
methyl 4-(7-chloroquinolin-4-yl)morpholine-3-carboxylate
CID 104775264
(3S)-1-(5-chloro-2-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 104892860
1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylic acid
CID 115555361
methyl 4-(3-methylpyrazin-2-yl)morpholine-3-carboxylate
CID 104775194
methyl (2S)-1-(2,5-difluoro-4-nitrophenyl)azetidine-2-carboxylate
CID 153475997
methyl 4-(3-chlorothiophene-2-carbonyl)morpholine-3-carboxylate
CID 104774896

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-chloro-2-methyl-4-nitrophenyl)morpholine-3-carboxylate?
The IUPAC name of methyl 4-(5-chloro-2-methyl-4-nitrophenyl)morpholine-3-carboxylate (CID 104775195) is methyl 4-(5-chloro-2-methyl-4-nitrophenyl)morpholine-3-carboxylate.
What is the SMILES notation for methyl 4-(5-chloro-2-methyl-4-nitrophenyl)morpholine-3-carboxylate?
The canonical SMILES for methyl 4-(5-chloro-2-methyl-4-nitrophenyl)morpholine-3-carboxylate is COC(=O)C1COCCN1c1cc(Cl)c([N+](=O)[O-])cc1C.
What is the InChIKey of methyl 4-(5-chloro-2-methyl-4-nitrophenyl)morpholine-3-carboxylate?
The InChIKey is GGSPQXXKQWUJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c1-8-5-11(16(18)19)9(14)6-10(8)15-3-4-21-7-12(15)13(17)20-2/h5-6,12H,3-4,7H2,1-2H3.
What are the key properties of methyl 4-(5-chloro-2-methyl-4-nitrophenyl)morpholine-3-carboxylate?
methyl 4-(5-chloro-2-methyl-4-nitrophenyl)morpholine-3-carboxylate has a molecular weight of 314.73 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-chloro-2-methyl-4-nitrophenyl)morpholine-3-carboxylate is sourced from PubChem (CID 104775195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).