3-[1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C13H12N2O6S — CID 43827049

IUPAC3-[1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESO=C(O)CCSC1CC(=O)N(c2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C13H12N2O6S/c16-11-7-10(22-6-5-12(17)18)13(19)14(11)8-3-1-2-4-9(8)15(20)21/h1-4,10H,5-7H2,(H,17,18)
InChIKeyMNVZNXNDXCZZOK-UHFFFAOYSA-N
MW324.31 g/mol
LogP1.43
Rot. Bonds6

About 3-[1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

3-[1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 43827049) has the molecular formula C13H12N2O6S and a molecular weight of 324.31 g/mol. Its IUPAC name is 3-[1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID43827049
Molecular FormulaC13H12N2O6S
Molecular Weight324.31 g/mol
Exact Mass324.04
IUPAC Name3-[1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESO=C(O)CCSC1CC(=O)N(c2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C13H12N2O6S/c16-11-7-10(22-6-5-12(17)18)13(19)14(11)8-3-1-2-4-9(8)15(20)21/h1-4,10H,5-7H2,(H,17,18)
InChIKeyMNVZNXNDXCZZOK-UHFFFAOYSA-N
XLogP1.43
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 51.43
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 43827024
3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoate
CID 6925384
(2R)-2-amino-3-methyl-3-[(3S)-1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid
CID 40608042
[(3S)-1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7336292
(3S)-3-amino-1-(2-nitrophenyl)pyrrolidine-2,5-dione
CID 7336293
3-[3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropylsulfanyl]-1-phenylpyrrolidine-2,5-dione
CID 132966697
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetic acid
CID 711215
(3S)-3-(N-hydroxyanilino)-1-(2-nitrophenyl)pyrrolidine-2,5-dione
CID 7493754
3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 7372003
3-[2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylpropanoic acid
CID 43826968
3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-iodophenyl)propanamide
CID 27136917
3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 7366811

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 43827049) is 3-[1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is O=C(O)CCSC1CC(=O)N(c2ccccc2[N+](=O)[O-])C1=O.
What is the InChIKey of 3-[1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is MNVZNXNDXCZZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6S/c16-11-7-10(22-6-5-12(17)18)13(19)14(11)8-3-1-2-4-9(8)15(20)21/h1-4,10H,5-7H2,(H,17,18).
What are the key properties of 3-[1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
3-[1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 324.31 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 43827049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).