3-chloro-N-(1,1-dioxothiolan-3-yl)-4-nitrobenzamide

C11H11ClN2O5S — CID 82781177

IUPAC3-chloro-N-(1,1-dioxothiolan-3-yl)-4-nitrobenzamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C11H11ClN2O5S/c12-9-5-7(1-2-10(9)14(16)17)11(15)13-8-3-4-20(18,19)6-8/h1-2,5,8H,3-4,6H2,(H,13,15)
InChIKeyOGWDHRYZBSMSBQ-UHFFFAOYSA-N
MW318.74 g/mol
LogP1.17
Rot. Bonds3

About 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-nitrobenzamide

3-chloro-N-(1,1-dioxothiolan-3-yl)-4-nitrobenzamide (PubChem CID 82781177) has the molecular formula C11H11ClN2O5S and a molecular weight of 318.74 g/mol. Its IUPAC name is 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(1,1-dioxothiolan-3-yl)-4-nitrobenzamide
PubChem CID82781177
Molecular FormulaC11H11ClN2O5S
Molecular Weight318.74 g/mol
Exact Mass318.01
IUPAC Name3-chloro-N-(1,1-dioxothiolan-3-yl)-4-nitrobenzamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C11H11ClN2O5S/c12-9-5-7(1-2-10(9)14(16)17)11(15)13-8-3-4-20(18,19)6-8/h1-2,5,8H,3-4,6H2,(H,13,15)
InChIKeyOGWDHRYZBSMSBQ-UHFFFAOYSA-N
XLogP1.17
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.74
LogP ≤ 51.17
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

3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzamide
CID 43215623
4-bromo-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
CID 43215624
N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-3-nitrobenzamide
CID 62235008
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-nitrobenzamide
CID 82775963
N-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide
CID 5182225
N-(1,1-dioxothiolan-3-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 16824424
3-chloro-4-nitro-N-(thian-3-yl)benzamide
CID 113342817
3-[(1,1-dioxothiolan-3-yl)amino]-4-nitrobenzoic acid
CID 82784084
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712
3-chloro-N-(2-methylcyclopropyl)-4-nitrobenzamide
CID 82780340
3-chloro-N-(2-methylcyclohexyl)-4-nitrobenzamide
CID 82780893
3-chloro-N-(2,2-dimethylcyclohexyl)-4-nitrobenzamide
CID 82778025

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-nitrobenzamide (CID 82781177) is 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-nitrobenzamide is O=C(NC1CCS(=O)(=O)C1)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-nitrobenzamide?
The InChIKey is OGWDHRYZBSMSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O5S/c12-9-5-7(1-2-10(9)14(16)17)11(15)13-8-3-4-20(18,19)6-8/h1-2,5,8H,3-4,6H2,(H,13,15).
What are the key properties of 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-nitrobenzamide?
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-nitrobenzamide has a molecular weight of 318.74 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-nitrobenzamide is sourced from PubChem (CID 82781177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).