3-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]thiolane-3-carboxylic acid

C13H13BrN2O5S — CID 120531418

IUPAC3-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]thiolane-3-carboxylic acid
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1Br)NC1(C(=O)O)CCSC1
InChIInChI=1S/C13H13BrN2O5S/c14-10-6-9(16(20)21)2-1-8(10)5-11(17)15-13(12(18)19)3-4-22-7-13/h1-2,6H,3-5,7H2,(H,15,17)(H,18,19)
InChIKeyQGDYTBOCLIFFDL-UHFFFAOYSA-N
MW389.23 g/mol
LogP1.98
Rot. Bonds5

About 3-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]thiolane-3-carboxylic acid

3-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]thiolane-3-carboxylic acid (PubChem CID 120531418) has the molecular formula C13H13BrN2O5S and a molecular weight of 389.23 g/mol. Its IUPAC name is 3-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]thiolane-3-carboxylic acid
PubChem CID120531418
Molecular FormulaC13H13BrN2O5S
Molecular Weight389.23 g/mol
Exact Mass387.97
IUPAC Name3-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]thiolane-3-carboxylic acid
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1Br)NC1(C(=O)O)CCSC1
InChIInChI=1S/C13H13BrN2O5S/c14-10-6-9(16(20)21)2-1-8(10)5-11(17)15-13(12(18)19)3-4-22-7-13/h1-2,6H,3-5,7H2,(H,15,17)(H,18,19)
InChIKeyQGDYTBOCLIFFDL-UHFFFAOYSA-N
XLogP1.98
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.23
LogP ≤ 51.98
H-Bond Donors ≤ 52
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

1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530481
1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 120530919
1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530534
1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120539039
2-(2-bromo-4-nitrophenyl)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 71972458
N-(2-aminoethyl)-2-(2-bromo-4-nitrophenyl)acetamide
CID 119383346
1-[[2-(3-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 115910172
[1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentyl]methanol
CID 115359594
2-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]-3-methoxy-2-methylpropanoic acid
CID 120531771
1-[(2-bromo-4-nitrophenyl)methyl]cyclobutan-1-amine
CID 65196727
1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentan-1-ol
CID 65109167
N-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-nitrophenyl)acetamide
CID 120507435

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]thiolane-3-carboxylic acid?
The IUPAC name of 3-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]thiolane-3-carboxylic acid (CID 120531418) is 3-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]thiolane-3-carboxylic acid.
What is the SMILES notation for 3-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]thiolane-3-carboxylic acid?
The canonical SMILES for 3-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]thiolane-3-carboxylic acid is O=C(Cc1ccc([N+](=O)[O-])cc1Br)NC1(C(=O)O)CCSC1.
What is the InChIKey of 3-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]thiolane-3-carboxylic acid?
The InChIKey is QGDYTBOCLIFFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O5S/c14-10-6-9(16(20)21)2-1-8(10)5-11(17)15-13(12(18)19)3-4-22-7-13/h1-2,6H,3-5,7H2,(H,15,17)(H,18,19).
What are the key properties of 3-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]thiolane-3-carboxylic acid?
3-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]thiolane-3-carboxylic acid has a molecular weight of 389.23 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]thiolane-3-carboxylic acid is sourced from PubChem (CID 120531418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).