(2-morpholin-4-yl-2-oxoethyl) 4-chloro-2-nitrobenzoate

C13H13ClN2O6 — CID 2096562

IUPAC(2-morpholin-4-yl-2-oxoethyl) 4-chloro-2-nitrobenzoate
SMILESO=C(OCC(=O)N1CCOCC1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13ClN2O6/c14-9-1-2-10(11(7-9)16(19)20)13(18)22-8-12(17)15-3-5-21-6-4-15/h1-2,7H,3-6,8H2
InChIKeySUZVAAVKMKPIQU-UHFFFAOYSA-N
MW328.71 g/mol
LogP1.26
Rot. Bonds4

About (2-morpholin-4-yl-2-oxoethyl) 4-chloro-2-nitrobenzoate

(2-morpholin-4-yl-2-oxoethyl) 4-chloro-2-nitrobenzoate (PubChem CID 2096562) has the molecular formula C13H13ClN2O6 and a molecular weight of 328.71 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxoethyl) 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name(2-morpholin-4-yl-2-oxoethyl) 4-chloro-2-nitrobenzoate
PubChem CID2096562
Molecular FormulaC13H13ClN2O6
Molecular Weight328.71 g/mol
Exact Mass328.05
IUPAC Name(2-morpholin-4-yl-2-oxoethyl) 4-chloro-2-nitrobenzoate
SMILESO=C(OCC(=O)N1CCOCC1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13ClN2O6/c14-9-1-2-10(11(7-9)16(19)20)13(18)22-8-12(17)15-3-5-21-6-4-15/h1-2,7H,3-6,8H2
InChIKeySUZVAAVKMKPIQU-UHFFFAOYSA-N
XLogP1.26
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.71
LogP ≤ 51.26
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-(Azepan-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2365328
[2-(Tert-butylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2454102
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2366966
[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-(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
(4-Chloro-2-nitrophenyl)-morpholin-4-ylmethanone
CID 789210
(2-Morpholin-4-yl-2-oxoethyl) 2-amino-4-chlorobenzoate
CID 2086267
[2-(Cyclopropylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2097830

Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 4-chloro-2-nitrobenzoate?
The IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 4-chloro-2-nitrobenzoate (CID 2096562) is (2-morpholin-4-yl-2-oxoethyl) 4-chloro-2-nitrobenzoate.
What is the SMILES notation for (2-morpholin-4-yl-2-oxoethyl) 4-chloro-2-nitrobenzoate?
The canonical SMILES for (2-morpholin-4-yl-2-oxoethyl) 4-chloro-2-nitrobenzoate is O=C(OCC(=O)N1CCOCC1)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of (2-morpholin-4-yl-2-oxoethyl) 4-chloro-2-nitrobenzoate?
The InChIKey is SUZVAAVKMKPIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O6/c14-9-1-2-10(11(7-9)16(19)20)13(18)22-8-12(17)15-3-5-21-6-4-15/h1-2,7H,3-6,8H2.
What are the key properties of (2-morpholin-4-yl-2-oxoethyl) 4-chloro-2-nitrobenzoate?
(2-morpholin-4-yl-2-oxoethyl) 4-chloro-2-nitrobenzoate has a molecular weight of 328.71 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-2-oxoethyl) 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 2096562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).