N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(2-nitrophenyl)acetamide

C12H12N2O5S — CID 42589486

IUPACN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(2-nitrophenyl)acetamide
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N[C@@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C12H12N2O5S/c15-12(13-10-5-6-20(18,19)8-10)7-9-3-1-2-4-11(9)14(16)17/h1-6,10H,7-8H2,(H,13,15)/t10-/m1/s1
InChIKeyFVCMXYUIULIIFF-SNVBAGLBSA-N
MW296.30 g/mol
LogP0.56
Rot. Bonds4

About N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(2-nitrophenyl)acetamide

N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(2-nitrophenyl)acetamide (PubChem CID 42589486) has the molecular formula C12H12N2O5S and a molecular weight of 296.30 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(2-nitrophenyl)acetamide
PubChem CID42589486
Molecular FormulaC12H12N2O5S
Molecular Weight296.30 g/mol
Exact Mass296.05
IUPAC NameN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(2-nitrophenyl)acetamide
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N[C@@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C12H12N2O5S/c15-12(13-10-5-6-20(18,19)8-10)7-9-3-1-2-4-11(9)14(16)17/h1-6,10H,7-8H2,(H,13,15)/t10-/m1/s1
InChIKeyFVCMXYUIULIIFF-SNVBAGLBSA-N
XLogP0.56
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 50.56
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

5-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-nitrobenzamide
CID 60704660
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-nitrophenyl)acetamide
CID 976012
2-(2-hydroxyphenyl)-N-[(2-nitrophenyl)methyl]acetamide
CID 24873981
N-(1-adamantyl)-2-(2-nitrophenyl)acetamide
CID 27650254
2-(2-nitrophenyl)-N-(1-phenylpiperidin-4-yl)acetamide
CID 60566297
1-cyclopropyl-2-(2-nitrophenyl)ethanone
CID 61055692
N-[(4-aminophenyl)methyl]-2-(2-nitrophenyl)acetamide
CID 116649980
N-[1-(hydroxymethyl)cyclopropyl]-2-(2-nitrophenyl)acetamide
CID 115764632
N-(1-amino-2-cyclopropylpropan-2-yl)-2-(2-nitrophenyl)acetamide;hydrochloride
CID 119572208
N-[(3S)-1-cyclopropylpyrrolidin-3-yl]-2-(2-nitrophenyl)acetamide
CID 94795717
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(2-nitrophenyl)acetamide
CID 122137963
1,2-bis(2-nitrophenyl)ethanone
CID 2750227

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(2-nitrophenyl)acetamide (CID 42589486) is N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(2-nitrophenyl)acetamide is O=C(Cc1ccccc1[N+](=O)[O-])N[C@@H]1C=CS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(2-nitrophenyl)acetamide?
The InChIKey is FVCMXYUIULIIFF-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H12N2O5S/c15-12(13-10-5-6-20(18,19)8-10)7-9-3-1-2-4-11(9)14(16)17/h1-6,10H,7-8H2,(H,13,15)/t10-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(2-nitrophenyl)acetamide?
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(2-nitrophenyl)acetamide has a molecular weight of 296.30 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 42589486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).