4-(4-chloro-5-fluoro-2-nitrophenyl)thiomorpholine-3-carboxylic acid

C11H10ClFN2O4S — CID 82904902

IUPAC4-(4-chloro-5-fluoro-2-nitrophenyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1c1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClFN2O4S/c12-6-3-9(15(18)19)8(4-7(6)13)14-1-2-20-5-10(14)11(16)17/h3-4,10H,1-2,5H2,(H,16,17)
InChIKeyLKMNLVSJMUEDDM-UHFFFAOYSA-N
MW320.73 g/mol
LogP2.39
Rot. Bonds3

About 4-(4-chloro-5-fluoro-2-nitrophenyl)thiomorpholine-3-carboxylic acid

4-(4-chloro-5-fluoro-2-nitrophenyl)thiomorpholine-3-carboxylic acid (PubChem CID 82904902) has the molecular formula C11H10ClFN2O4S and a molecular weight of 320.73 g/mol. Its IUPAC name is 4-(4-chloro-5-fluoro-2-nitrophenyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chloro-5-fluoro-2-nitrophenyl)thiomorpholine-3-carboxylic acid
PubChem CID82904902
Molecular FormulaC11H10ClFN2O4S
Molecular Weight320.73 g/mol
Exact Mass320.00
IUPAC Name4-(4-chloro-5-fluoro-2-nitrophenyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1c1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClFN2O4S/c12-6-3-9(15(18)19)8(4-7(6)13)14-1-2-20-5-10(14)11(16)17/h3-4,10H,1-2,5H2,(H,16,17)
InChIKeyLKMNLVSJMUEDDM-UHFFFAOYSA-N
XLogP2.39
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 52.39
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

ethyl 1-(4-chloro-5-fluoro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 66078232
4-(2-methyl-5-nitrophenyl)thiomorpholine-3-carboxylic acid
CID 82900792
2-[1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-4-yl]acetic acid
CID 79610111
4-(2-bromo-4-nitrophenyl)thiomorpholine-3-carboxylic acid
CID 82905209
1-(4-chloro-5-fluoro-2-nitrophenyl)-4-methylpiperidin-4-ol
CID 81115527
4-(3-methyl-2-nitrophenyl)thiomorpholine-3-carboxylic acid
CID 114041458
(3S)-1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-3-ol
CID 107225312
4-(4-carbamoyl-2-fluorophenyl)thiomorpholine-3-carboxylic acid
CID 82904159
1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113315902
1-(4-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 19624574
4-(6-cyano-5-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid
CID 103470090
1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
CID 66078140

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-5-fluoro-2-nitrophenyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(4-chloro-5-fluoro-2-nitrophenyl)thiomorpholine-3-carboxylic acid (CID 82904902) is 4-(4-chloro-5-fluoro-2-nitrophenyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(4-chloro-5-fluoro-2-nitrophenyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(4-chloro-5-fluoro-2-nitrophenyl)thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1c1cc(F)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-chloro-5-fluoro-2-nitrophenyl)thiomorpholine-3-carboxylic acid?
The InChIKey is LKMNLVSJMUEDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN2O4S/c12-6-3-9(15(18)19)8(4-7(6)13)14-1-2-20-5-10(14)11(16)17/h3-4,10H,1-2,5H2,(H,16,17).
What are the key properties of 4-(4-chloro-5-fluoro-2-nitrophenyl)thiomorpholine-3-carboxylic acid?
4-(4-chloro-5-fluoro-2-nitrophenyl)thiomorpholine-3-carboxylic acid has a molecular weight of 320.73 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-5-fluoro-2-nitrophenyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82904902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).