(3R)-N-(4-fluoro-2-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine

C10H9FN2O4S — CID 25468652

IUPAC(3R)-N-(4-fluoro-2-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESO=[N+]([O-])c1cc(F)ccc1N[C@@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C10H9FN2O4S/c11-7-1-2-9(10(5-7)13(14)15)12-8-3-4-18(16,17)6-8/h1-5,8,12H,6H2/t8-/m1/s1
InChIKeyCBJCSNMTRHFOCI-MRVPVSSYSA-N
MW272.26 g/mol
LogP1.46
Rot. Bonds3

About (3R)-N-(4-fluoro-2-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine

(3R)-N-(4-fluoro-2-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine (PubChem CID 25468652) has the molecular formula C10H9FN2O4S and a molecular weight of 272.26 g/mol. Its IUPAC name is (3R)-N-(4-fluoro-2-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine.

Molecular Properties

Compound Name(3R)-N-(4-fluoro-2-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
PubChem CID25468652
Molecular FormulaC10H9FN2O4S
Molecular Weight272.26 g/mol
Exact Mass272.03
IUPAC Name(3R)-N-(4-fluoro-2-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESO=[N+]([O-])c1cc(F)ccc1N[C@@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C10H9FN2O4S/c11-7-1-2-9(10(5-7)13(14)15)12-8-3-4-18(16,17)6-8/h1-5,8,12H,6H2/t8-/m1/s1
InChIKeyCBJCSNMTRHFOCI-MRVPVSSYSA-N
XLogP1.46
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.46
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-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-nitrobenzaldehyde
CID 78910814
(3S)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 9114084
(3R)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 9114085
1-N-(4-fluoro-2-nitrophenyl)cyclobutane-1,3-diamine
CID 43599343
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749415
N-(4-fluoro-2-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine
CID 43599097
4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2,3-difluorobenzonitrile
CID 107933930
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-fluoro-3-nitrobenzamide
CID 60704767
N-cyclohexyl-4-fluoro-2-nitroaniline
CID 12793832
4-fluoro-2-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 115998709
1-N-(4-fluoro-2-nitrophenyl)-2,3-dihydro-1H-indene-1,5-diamine
CID 79725762
4-fluoro-2-nitro-N-(2-propylcyclopropyl)aniline
CID 113245630

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-fluoro-2-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The IUPAC name of (3R)-N-(4-fluoro-2-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine (CID 25468652) is (3R)-N-(4-fluoro-2-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine.
What is the SMILES notation for (3R)-N-(4-fluoro-2-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The canonical SMILES for (3R)-N-(4-fluoro-2-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine is O=[N+]([O-])c1cc(F)ccc1N[C@@H]1C=CS(=O)(=O)C1.
What is the InChIKey of (3R)-N-(4-fluoro-2-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The InChIKey is CBJCSNMTRHFOCI-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H9FN2O4S/c11-7-1-2-9(10(5-7)13(14)15)12-8-3-4-18(16,17)6-8/h1-5,8,12H,6H2/t8-/m1/s1.
What are the key properties of (3R)-N-(4-fluoro-2-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
(3R)-N-(4-fluoro-2-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine has a molecular weight of 272.26 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-fluoro-2-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine is sourced from PubChem (CID 25468652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).