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

C11H11BrN2O5S — CID 43215624

IUPAC4-bromo-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11BrN2O5S/c12-9-2-1-7(5-10(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)
InChIKeyCUYUDDPQJKASOR-UHFFFAOYSA-N
MW363.19 g/mol
LogP1.27
Rot. Bonds3

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

4-bromo-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide (PubChem CID 43215624) has the molecular formula C11H11BrN2O5S and a molecular weight of 363.19 g/mol. Its IUPAC name is 4-bromo-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
PubChem CID43215624
Molecular FormulaC11H11BrN2O5S
Molecular Weight363.19 g/mol
Exact Mass361.96
IUPAC Name4-bromo-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11BrN2O5S/c12-9-2-1-7(5-10(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)
InChIKeyCUYUDDPQJKASOR-UHFFFAOYSA-N
XLogP1.27
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.19
LogP ≤ 51.27
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-dioxothiolan-3-yl)-4-hydrazinyl-3-nitrobenzamide
CID 62235008
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-nitrobenzamide
CID 82781177
4-bromo-N-(4-hydroxycyclohexyl)-3-nitrobenzamide
CID 43215199
N-(1,1-dioxothiolan-3-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 16824424
3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzamide
CID 43215623
N-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide
CID 5182225
cis-(1R,3S)-3-[(4-bromo-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106321375
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7083020
4-bromo-N-(1-methyl-6-oxopiperidin-3-yl)-3-nitrobenzamide
CID 64669403
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 8887072
3-[(1,1-dioxothiolan-3-yl)amino]-4-nitrobenzoic acid
CID 82784084
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide
CID 43176544

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide (CID 43215624) is 4-bromo-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide is O=C(NC1CCS(=O)(=O)C1)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide?
The InChIKey is CUYUDDPQJKASOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O5S/c12-9-2-1-7(5-10(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 4-bromo-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide?
4-bromo-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide has a molecular weight of 363.19 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide is sourced from PubChem (CID 43215624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).