4-(4-ethoxy-3-nitrobenzoyl)morpholine-3-carboxylic acid

C14H16N2O7 — CID 119216524

IUPAC4-(4-ethoxy-3-nitrobenzoyl)morpholine-3-carboxylic acid
SMILESCCOc1ccc(C(=O)N2CCOCC2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O7/c1-2-23-12-4-3-9(7-10(12)16(20)21)13(17)15-5-6-22-8-11(15)14(18)19/h3-4,7,11H,2,5-6,8H2,1H3,(H,18,19)
InChIKeyDLMKNMWMORRNQZ-UHFFFAOYSA-N
MW324.29 g/mol
LogP0.92
Rot. Bonds5

About 4-(4-ethoxy-3-nitrobenzoyl)morpholine-3-carboxylic acid

4-(4-ethoxy-3-nitrobenzoyl)morpholine-3-carboxylic acid (PubChem CID 119216524) has the molecular formula C14H16N2O7 and a molecular weight of 324.29 g/mol. Its IUPAC name is 4-(4-ethoxy-3-nitrobenzoyl)morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-ethoxy-3-nitrobenzoyl)morpholine-3-carboxylic acid
PubChem CID119216524
Molecular FormulaC14H16N2O7
Molecular Weight324.29 g/mol
Exact Mass324.10
IUPAC Name4-(4-ethoxy-3-nitrobenzoyl)morpholine-3-carboxylic acid
SMILESCCOc1ccc(C(=O)N2CCOCC2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O7/c1-2-23-12-4-3-9(7-10(12)16(20)21)13(17)15-5-6-22-8-11(15)14(18)19/h3-4,7,11H,2,5-6,8H2,1H3,(H,18,19)
InChIKeyDLMKNMWMORRNQZ-UHFFFAOYSA-N
XLogP0.92
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 50.92
H-Bond Donors ≤ 51
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

4-(3-amino-4-ethoxybenzoyl)morpholine-3-carboxamide
CID 83094011
1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone
CID 39752642
(4-ethoxy-3-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471629
(3-ethylmorpholin-4-yl)-(4-fluoro-3-nitrophenyl)methanone
CID 43613168
(3R)-4-[3-(methoxymethyl)benzoyl]morpholine-3-carboxylic acid
CID 124513663
(3R)-4-(4-fluoro-3-methylbenzoyl)morpholine-3-carboxylic acid
CID 124513507
(2S)-1-(3-ethoxy-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 61137975
(3S)-4-(4-ethyl-3-nitrobenzoyl)morpholine-3-carbonitrile
CID 96996535
(3S)-4-(1H-indole-5-carbonyl)morpholine-3-carboxylic acid
CID 124513582
4-[4-(ethylsulfamoyl)benzoyl]morpholine-3-carboxylic acid
CID 119216316
cis-(1R,3S)-3-[(4-ethoxy-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120678076
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
CID 46637064

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-3-nitrobenzoyl)morpholine-3-carboxylic acid?
The IUPAC name of 4-(4-ethoxy-3-nitrobenzoyl)morpholine-3-carboxylic acid (CID 119216524) is 4-(4-ethoxy-3-nitrobenzoyl)morpholine-3-carboxylic acid.
What is the SMILES notation for 4-(4-ethoxy-3-nitrobenzoyl)morpholine-3-carboxylic acid?
The canonical SMILES for 4-(4-ethoxy-3-nitrobenzoyl)morpholine-3-carboxylic acid is CCOc1ccc(C(=O)N2CCOCC2C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-ethoxy-3-nitrobenzoyl)morpholine-3-carboxylic acid?
The InChIKey is DLMKNMWMORRNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O7/c1-2-23-12-4-3-9(7-10(12)16(20)21)13(17)15-5-6-22-8-11(15)14(18)19/h3-4,7,11H,2,5-6,8H2,1H3,(H,18,19).
What are the key properties of 4-(4-ethoxy-3-nitrobenzoyl)morpholine-3-carboxylic acid?
4-(4-ethoxy-3-nitrobenzoyl)morpholine-3-carboxylic acid has a molecular weight of 324.29 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-3-nitrobenzoyl)morpholine-3-carboxylic acid is sourced from PubChem (CID 119216524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).