N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-fluoro-3-nitrobenzamide

C11H9FN2O5S — CID 60704767

IUPACN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-fluoro-3-nitrobenzamide
SMILESO=C(NC1C=CS(=O)(=O)C1)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9FN2O5S/c12-9-2-1-7(5-10(9)14(16)17)11(15)13-8-3-4-20(18,19)6-8/h1-5,8H,6H2,(H,13,15)
InChIKeyBPHHVWLQIPXDIM-UHFFFAOYSA-N
MW300.27 g/mol
LogP0.77
Rot. Bonds3

About N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-fluoro-3-nitrobenzamide

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-fluoro-3-nitrobenzamide (PubChem CID 60704767) has the molecular formula C11H9FN2O5S and a molecular weight of 300.27 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-fluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-fluoro-3-nitrobenzamide
PubChem CID60704767
Molecular FormulaC11H9FN2O5S
Molecular Weight300.27 g/mol
Exact Mass300.02
IUPAC NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-fluoro-3-nitrobenzamide
SMILESO=C(NC1C=CS(=O)(=O)C1)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9FN2O5S/c12-9-2-1-7(5-10(9)14(16)17)11(15)13-8-3-4-20(18,19)6-8/h1-5,8H,6H2,(H,13,15)
InChIKeyBPHHVWLQIPXDIM-UHFFFAOYSA-N
XLogP0.77
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 50.77
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-(cyclopropylmethyl)-4-fluoro-3-nitrobenzamide
CID 43244057
4-fluoro-3-nitro-N-sulfanylbenzamide
CID 142948721
5-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluorobenzamide
CID 60704739
(3R)-N-(4-fluoro-2-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 25468652
4-fluoro-3-nitro-N-pyrrol-1-ylbenzamide
CID 79100073
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluorobenzamide
CID 60704822
4-fluoro-N-methylsulfonyl-3-nitrobenzamide
CID 153492334
N-(cyanomethyl)-4-fluoro-3-nitrobenzamide
CID 61249673
N-(2,5-dimethylpyrrol-1-yl)-4-fluoro-3-nitrobenzamide
CID 79101237
4-fluoro-N-[(1-methylcyclopropyl)methyl]-3-nitrobenzamide
CID 103722148

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-fluoro-3-nitrobenzamide?
The IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-fluoro-3-nitrobenzamide (CID 60704767) is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-fluoro-3-nitrobenzamide.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-fluoro-3-nitrobenzamide?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-fluoro-3-nitrobenzamide is O=C(NC1C=CS(=O)(=O)C1)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-fluoro-3-nitrobenzamide?
The InChIKey is BPHHVWLQIPXDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O5S/c12-9-2-1-7(5-10(9)14(16)17)11(15)13-8-3-4-20(18,19)6-8/h1-5,8H,6H2,(H,13,15).
What are the key properties of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-fluoro-3-nitrobenzamide?
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-fluoro-3-nitrobenzamide has a molecular weight of 300.27 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-fluoro-3-nitrobenzamide is sourced from PubChem (CID 60704767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).