4-(3-fluoro-4-nitrobenzoyl)morpholine-2-carboxylic acid

C12H11FN2O6 — CID 62681609

IUPAC4-(3-fluoro-4-nitrobenzoyl)morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2ccc([N+](=O)[O-])c(F)c2)CCO1
InChIInChI=1S/C12H11FN2O6/c13-8-5-7(1-2-9(8)15(19)20)11(16)14-3-4-21-10(6-14)12(17)18/h1-2,5,10H,3-4,6H2,(H,17,18)
InChIKeyWOEWNDYXZVIGIQ-UHFFFAOYSA-N
MW298.23 g/mol
LogP0.66
Rot. Bonds3

About 4-(3-fluoro-4-nitrobenzoyl)morpholine-2-carboxylic acid

4-(3-fluoro-4-nitrobenzoyl)morpholine-2-carboxylic acid (PubChem CID 62681609) has the molecular formula C12H11FN2O6 and a molecular weight of 298.23 g/mol. Its IUPAC name is 4-(3-fluoro-4-nitrobenzoyl)morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-fluoro-4-nitrobenzoyl)morpholine-2-carboxylic acid
PubChem CID62681609
Molecular FormulaC12H11FN2O6
Molecular Weight298.23 g/mol
Exact Mass298.06
IUPAC Name4-(3-fluoro-4-nitrobenzoyl)morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2ccc([N+](=O)[O-])c(F)c2)CCO1
InChIInChI=1S/C12H11FN2O6/c13-8-5-7(1-2-9(8)15(19)20)11(16)14-3-4-21-10(6-14)12(17)18/h1-2,5,10H,3-4,6H2,(H,17,18)
InChIKeyWOEWNDYXZVIGIQ-UHFFFAOYSA-N
XLogP0.66
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-methylsulfanyl-2-nitrobenzoyl)morpholine-2-carboxylic acid
CID 119239841
(3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone
CID 62681083
4-[4-(benzylamino)-3-nitrobenzoyl]morpholine-2-carboxylic acid
CID 119240010
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-fluoro-4-nitrophenyl)methanone
CID 62682006
4-[4-(trifluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid
CID 126795264
(3-fluoro-4-nitrophenyl)-piperazin-1-ylmethanone
CID 86004677
(3-fluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 62682000
4-[4-fluoro-3-(methanesulfonamido)benzoyl]morpholine-2-carboxylic acid
CID 119239726
(3-chloro-4-nitrophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 97329067
4-[1-(4-nitrophenyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119240073
[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-(3-hydroxy-4-nitrophenyl)methanone
CID 38374133
[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-(3-hydroxy-4-nitrophenyl)methanone
CID 38374136

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-nitrobenzoyl)morpholine-2-carboxylic acid?
The IUPAC name of 4-(3-fluoro-4-nitrobenzoyl)morpholine-2-carboxylic acid (CID 62681609) is 4-(3-fluoro-4-nitrobenzoyl)morpholine-2-carboxylic acid.
What is the SMILES notation for 4-(3-fluoro-4-nitrobenzoyl)morpholine-2-carboxylic acid?
The canonical SMILES for 4-(3-fluoro-4-nitrobenzoyl)morpholine-2-carboxylic acid is O=C(O)C1CN(C(=O)c2ccc([N+](=O)[O-])c(F)c2)CCO1.
What is the InChIKey of 4-(3-fluoro-4-nitrobenzoyl)morpholine-2-carboxylic acid?
The InChIKey is WOEWNDYXZVIGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O6/c13-8-5-7(1-2-9(8)15(19)20)11(16)14-3-4-21-10(6-14)12(17)18/h1-2,5,10H,3-4,6H2,(H,17,18).
What are the key properties of 4-(3-fluoro-4-nitrobenzoyl)morpholine-2-carboxylic acid?
4-(3-fluoro-4-nitrobenzoyl)morpholine-2-carboxylic acid has a molecular weight of 298.23 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-nitrobenzoyl)morpholine-2-carboxylic acid is sourced from PubChem (CID 62681609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).