5-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-nitrobenzamide

C11H9ClN2O5S — CID 60704660

IUPAC5-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-nitrobenzamide
SMILESO=C(NC1C=CS(=O)(=O)C1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN2O5S/c12-7-1-2-10(14(16)17)9(5-7)11(15)13-8-3-4-20(18,19)6-8/h1-5,8H,6H2,(H,13,15)
InChIKeyZMPVGVSHVZMMKF-UHFFFAOYSA-N
MW316.72 g/mol
LogP1.29
Rot. Bonds3

About 5-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-nitrobenzamide

5-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-nitrobenzamide (PubChem CID 60704660) has the molecular formula C11H9ClN2O5S and a molecular weight of 316.72 g/mol. Its IUPAC name is 5-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-nitrobenzamide
PubChem CID60704660
Molecular FormulaC11H9ClN2O5S
Molecular Weight316.72 g/mol
Exact Mass315.99
IUPAC Name5-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-nitrobenzamide
SMILESO=C(NC1C=CS(=O)(=O)C1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN2O5S/c12-7-1-2-10(14(16)17)9(5-7)11(15)13-8-3-4-20(18,19)6-8/h1-5,8H,6H2,(H,13,15)
InChIKeyZMPVGVSHVZMMKF-UHFFFAOYSA-N
XLogP1.29
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.72
LogP ≤ 51.29
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

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-fluoro-3-nitrobenzamide
CID 60704767
N-(2-aminocyclopropyl)-5-chloro-2-nitrobenzamide
CID 43593870
N-(2-aminocyclohexyl)-5-chloro-2-nitrobenzamide
CID 61037362
5-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluorobenzamide
CID 60704739
5-chloro-2-nitro-N-(5-oxopyrrolidin-3-yl)benzamide
CID 113358036
N-acetyl-5-chloro-2-nitrobenzamide
CID 61216177
5-chloro-N-(3-methoxycyclopentyl)-2-nitrobenzamide
CID 103082421
5-chloro-2-nitro-N-(6-oxopiperidin-3-yl)benzamide
CID 62896045
5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-nitrobenzamide
CID 61040504
5-chloro-N-(3,5-dichlorophenyl)-2-nitrobenzamide
CID 4556863
N'-acetyl-5-chloro-2-nitrobenzohydrazide
CID 60631017
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-nitrobenzamide (CID 60704660) is 5-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-nitrobenzamide is O=C(NC1C=CS(=O)(=O)C1)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-nitrobenzamide?
The InChIKey is ZMPVGVSHVZMMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O5S/c12-7-1-2-10(14(16)17)9(5-7)11(15)13-8-3-4-20(18,19)6-8/h1-5,8H,6H2,(H,13,15).
What are the key properties of 5-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-nitrobenzamide?
5-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-nitrobenzamide has a molecular weight of 316.72 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-nitrobenzamide is sourced from PubChem (CID 60704660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).