2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate

C17H11N2O6S- — CID 7116153

IUPAC2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
SMILESO=C([O-])c1ccccc1S[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C17H12N2O6S/c20-15-9-14(26-13-4-2-1-3-12(13)17(22)23)16(21)18(15)10-5-7-11(8-6-10)19(24)25/h1-8,14H,9H2,(H,22,23)/p-1/t14-/m1/s1
InChIKeyVCRWXPQSGNPDIF-CQSZACIVSA-M
MW371.35 g/mol
LogP1.38
Rot. Bonds5

About 2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate

2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate (PubChem CID 7116153) has the molecular formula C17H11N2O6S- and a molecular weight of 371.35 g/mol. Its IUPAC name is 2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate.

Molecular Properties

Compound Name2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
PubChem CID7116153
Molecular FormulaC17H11N2O6S-
Molecular Weight371.35 g/mol
Exact Mass371.03
IUPAC Name2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
SMILESO=C([O-])c1ccccc1S[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C17H12N2O6S/c20-15-9-14(26-13-4-2-1-3-12(13)17(22)23)16(21)18(15)10-5-7-11(8-6-10)19(24)25/h1-8,14H,9H2,(H,22,23)/p-1/t14-/m1/s1
InChIKeyVCRWXPQSGNPDIF-CQSZACIVSA-M
XLogP1.38
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 4653975
2-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoate
CID 6972963
(3R)-3-(4-chlorophenyl)sulfanyl-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7104101
2-[(3R)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 2234321
2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylbenzoate
CID 6922257
2-[(3R)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 7902601
2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 3449476
2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 6923602
3-amino-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 3749980
2-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2906361
2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-phenylbenzamide
CID 2951705
(3R)-3-[2-(azepane-1-carbonyl)phenyl]sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione
CID 92521386

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate?
The IUPAC name of 2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate (CID 7116153) is 2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate.
What is the SMILES notation for 2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate?
The canonical SMILES for 2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate is O=C([O-])c1ccccc1S[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate?
The InChIKey is VCRWXPQSGNPDIF-CQSZACIVSA-M. The full InChI is InChI=1S/C17H12N2O6S/c20-15-9-14(26-13-4-2-1-3-12(13)17(22)23)16(21)18(15)10-5-7-11(8-6-10)19(24)25/h1-8,14H,9H2,(H,22,23)/p-1/t14-/m1/s1.
What are the key properties of 2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate?
2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate has a molecular weight of 371.35 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate is sourced from PubChem (CID 7116153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).