(2-morpholin-4-yl-2-oxoethyl) 3-methyl-2-nitrobenzoate

C14H16N2O6 — CID 2612160

IUPAC(2-morpholin-4-yl-2-oxoethyl) 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)N2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O6/c1-10-3-2-4-11(13(10)16(19)20)14(18)22-9-12(17)15-5-7-21-8-6-15/h2-4H,5-9H2,1H3
InChIKeyFZVXVOVTFWMBEU-UHFFFAOYSA-N
MW308.29 g/mol
LogP0.92
Rot. Bonds4

About (2-morpholin-4-yl-2-oxoethyl) 3-methyl-2-nitrobenzoate

(2-morpholin-4-yl-2-oxoethyl) 3-methyl-2-nitrobenzoate (PubChem CID 2612160) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxoethyl) 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name(2-morpholin-4-yl-2-oxoethyl) 3-methyl-2-nitrobenzoate
PubChem CID2612160
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name(2-morpholin-4-yl-2-oxoethyl) 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)N2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O6/c1-10-3-2-4-11(13(10)16(19)20)14(18)22-9-12(17)15-5-7-21-8-6-15/h2-4H,5-9H2,1H3
InChIKeyFZVXVOVTFWMBEU-UHFFFAOYSA-N
XLogP0.92
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.92
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-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-2-nitrobenzoate
CID 84602215
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-methyl-2-nitrobenzoate
CID 7290874
[2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 18074812
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 55307906
(2-morpholin-4-yl-2-oxoethyl) 2-fluorobenzoate
CID 4287540
(2-morpholin-4-yl-2-oxoethyl) 2-hydroxy-4-methylbenzoate
CID 2611661
(2-morpholin-4-yl-2-oxoethyl) 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate
CID 40572132
[2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612202
(2-oxo-2-thiophen-2-ylethyl) 3-methyl-2-nitrobenzoate
CID 7234096
(2-morpholin-4-yl-2-oxoethyl) 2,5-dimethylfuran-3-carboxylate
CID 3969226
[2-(3-fluorophenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 8675962
[2-(3-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612183

Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 3-methyl-2-nitrobenzoate?
The IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 3-methyl-2-nitrobenzoate (CID 2612160) is (2-morpholin-4-yl-2-oxoethyl) 3-methyl-2-nitrobenzoate.
What is the SMILES notation for (2-morpholin-4-yl-2-oxoethyl) 3-methyl-2-nitrobenzoate?
The canonical SMILES for (2-morpholin-4-yl-2-oxoethyl) 3-methyl-2-nitrobenzoate is Cc1cccc(C(=O)OCC(=O)N2CCOCC2)c1[N+](=O)[O-].
What is the InChIKey of (2-morpholin-4-yl-2-oxoethyl) 3-methyl-2-nitrobenzoate?
The InChIKey is FZVXVOVTFWMBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-10-3-2-4-11(13(10)16(19)20)14(18)22-9-12(17)15-5-7-21-8-6-15/h2-4H,5-9H2,1H3.
What are the key properties of (2-morpholin-4-yl-2-oxoethyl) 3-methyl-2-nitrobenzoate?
(2-morpholin-4-yl-2-oxoethyl) 3-methyl-2-nitrobenzoate has a molecular weight of 308.29 g/mol, XLogP of 0.92, 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) 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 2612160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).