4-(2-bromo-4-nitrophenyl)thiomorpholine-3-carboxylic acid

C11H11BrN2O4S — CID 82905209

IUPAC4-(2-bromo-4-nitrophenyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H11BrN2O4S/c12-8-5-7(14(17)18)1-2-9(8)13-3-4-19-6-10(13)11(15)16/h1-2,5,10H,3-4,6H2,(H,15,16)
InChIKeySKVFBGOJEDJOBV-UHFFFAOYSA-N
MW347.19 g/mol
LogP2.36
Rot. Bonds3

About 4-(2-bromo-4-nitrophenyl)thiomorpholine-3-carboxylic acid

4-(2-bromo-4-nitrophenyl)thiomorpholine-3-carboxylic acid (PubChem CID 82905209) has the molecular formula C11H11BrN2O4S and a molecular weight of 347.19 g/mol. Its IUPAC name is 4-(2-bromo-4-nitrophenyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-bromo-4-nitrophenyl)thiomorpholine-3-carboxylic acid
PubChem CID82905209
Molecular FormulaC11H11BrN2O4S
Molecular Weight347.19 g/mol
Exact Mass345.96
IUPAC Name4-(2-bromo-4-nitrophenyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H11BrN2O4S/c12-8-5-7(14(17)18)1-2-9(8)13-3-4-19-6-10(13)11(15)16/h1-2,5,10H,3-4,6H2,(H,15,16)
InChIKeySKVFBGOJEDJOBV-UHFFFAOYSA-N
XLogP2.36
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 52.36
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-(2-methyl-5-nitrophenyl)thiomorpholine-3-carboxylic acid
CID 82900792
1-(2-bromo-4-nitrophenyl)-4-methylpiperidine-2-carboxylic acid
CID 114422249
1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776497
1-[1-(2-bromo-4-nitrophenyl)piperidin-2-yl]ethanone
CID 63845348
4-(3-methyl-2-nitrophenyl)thiomorpholine-3-carboxylic acid
CID 114041458
1-(2-bromo-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid
CID 107070303
4-(4-chloro-5-fluoro-2-nitrophenyl)thiomorpholine-3-carboxylic acid
CID 82904902
2-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]acetic acid
CID 79608690
1-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]ethanone
CID 63845492
4-(6-cyano-5-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid
CID 103470090
4-[(3-nitrophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82902217
(1R,2R,6R,7R)-4-(2-bromo-4-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100868867

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-nitrophenyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(2-bromo-4-nitrophenyl)thiomorpholine-3-carboxylic acid (CID 82905209) is 4-(2-bromo-4-nitrophenyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(2-bromo-4-nitrophenyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(2-bromo-4-nitrophenyl)thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1c1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 4-(2-bromo-4-nitrophenyl)thiomorpholine-3-carboxylic acid?
The InChIKey is SKVFBGOJEDJOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O4S/c12-8-5-7(14(17)18)1-2-9(8)13-3-4-19-6-10(13)11(15)16/h1-2,5,10H,3-4,6H2,(H,15,16).
What are the key properties of 4-(2-bromo-4-nitrophenyl)thiomorpholine-3-carboxylic acid?
4-(2-bromo-4-nitrophenyl)thiomorpholine-3-carboxylic acid has a molecular weight of 347.19 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-nitrophenyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82905209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).