[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate

C15H17ClN2O6 — CID 4568191

IUPAC[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCC1CN(C(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC(C)O1
InChIInChI=1S/C15H17ClN2O6/c1-9-6-17(7-10(2)24-9)14(19)8-23-15(20)12-5-11(16)3-4-13(12)18(21)22/h3-5,9-10H,6-8H2,1-2H3
InChIKeyJUGMRPAATCXWQP-UHFFFAOYSA-N
MW356.76 g/mol
LogP2.04
Rot. Bonds4

About [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate

[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate (PubChem CID 4568191) has the molecular formula C15H17ClN2O6 and a molecular weight of 356.76 g/mol. Its IUPAC name is [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
PubChem CID4568191
Molecular FormulaC15H17ClN2O6
Molecular Weight356.76 g/mol
Exact Mass356.08
IUPAC Name[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCC1CN(C(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC(C)O1
InChIInChI=1S/C15H17ClN2O6/c1-9-6-17(7-10(2)24-9)14(19)8-23-15(20)12-5-11(16)3-4-13(12)18(21)22/h3-5,9-10H,6-8H2,1-2H3
InChIKeyJUGMRPAATCXWQP-UHFFFAOYSA-N
XLogP2.04
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.76
LogP ≤ 52.04
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

(2-Morpholin-4-yl-2-oxoethyl) 4-chloro-2-nitrobenzoate
CID 2096562
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-chloro-5-nitrobenzoate
CID 2371080
[2-(Tert-butylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2454102
[2-(2,4-Dimethylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2347844
[2-(4-Methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2352379
[2-[Bis(2-methoxyethyl)amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2454126
[2-[(2,4-Dichlorophenyl)methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 3524175
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 4126138
[2-(4-Benzylpiperazin-1-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 9205433
[1-(4-Benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 16309139
(2-Morpholin-4-yl-2-oxoethyl) 2-amino-4-chlorobenzoate
CID 2086267
(2-Morpholin-4-yl-2-oxoethyl) 2-amino-3,5-dichlorobenzoate
CID 2095375

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate (CID 4568191) is [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate is CC1CN(C(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC(C)O1.
What is the InChIKey of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is JUGMRPAATCXWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O6/c1-9-6-17(7-10(2)24-9)14(19)8-23-15(20)12-5-11(16)3-4-13(12)18(21)22/h3-5,9-10H,6-8H2,1-2H3.
What are the key properties of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate has a molecular weight of 356.76 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 4568191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).