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

C15H17ClN2O6 — CID 4126138

IUPAC[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESCC1CN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)CC(C)O1
InChIInChI=1S/C15H17ClN2O6/c1-9-6-17(7-10(2)24-9)14(19)8-23-15(20)12-5-11(18(21)22)3-4-13(12)16/h3-5,9-10H,6-8H2,1-2H3
InChIKeyHBKIMBXYBDNGCT-UHFFFAOYSA-N
MW356.76 g/mol
LogP2.04
Rot. Bonds4

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

[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate (PubChem CID 4126138) 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] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
PubChem CID4126138
Molecular FormulaC15H17ClN2O6
Molecular Weight356.76 g/mol
Exact Mass356.08
IUPAC Name[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESCC1CN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)CC(C)O1
InChIInChI=1S/C15H17ClN2O6/c1-9-6-17(7-10(2)24-9)14(19)8-23-15(20)12-5-11(18(21)22)3-4-13(12)16/h3-5,9-10H,6-8H2,1-2H3
InChIKeyHBKIMBXYBDNGCT-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-Morpholin-4-yl-2-oxoethyl) 3-amino-4-chlorobenzoate
CID 2097201
[2-(Azepan-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2365328
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-chloro-5-nitrobenzoate
CID 2371080
[2-(Cyclopentylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2390728
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2366966
[2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2370377
[2-[Bis(2-methoxyethyl)amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2454126
[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl] 3-nitrobenzoate
CID 4429110
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 4568191
[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

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate (CID 4126138) is [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate is CC1CN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)CC(C)O1.
What is the InChIKey of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The InChIKey is HBKIMBXYBDNGCT-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(18(21)22)3-4-13(12)16/h3-5,9-10H,6-8H2,1-2H3.
What are the key properties of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-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] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 4126138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).