2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrobenzoic acid

C11H12N2O6S — CID 115932189

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1N1CCS(=O)(=O)CC1
InChIInChI=1S/C11H12N2O6S/c14-11(15)8-2-1-3-9(13(16)17)10(8)12-4-6-20(18,19)7-5-12/h1-3H,4-7H2,(H,14,15)
InChIKeyHBQHNKTWFHROBU-UHFFFAOYSA-N
MW300.29 g/mol
LogP0.53
Rot. Bonds3

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrobenzoic acid

2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrobenzoic acid (PubChem CID 115932189) has the molecular formula C11H12N2O6S and a molecular weight of 300.29 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrobenzoic acid
PubChem CID115932189
Molecular FormulaC11H12N2O6S
Molecular Weight300.29 g/mol
Exact Mass300.04
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1N1CCS(=O)(=O)CC1
InChIInChI=1S/C11H12N2O6S/c14-11(15)8-2-1-3-9(13(16)17)10(8)12-4-6-20(18,19)7-5-12/h1-3H,4-7H2,(H,14,15)
InChIKeyHBQHNKTWFHROBU-UHFFFAOYSA-N
XLogP0.53
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(3-hydroxypyrrolidin-1-yl)-3-nitrobenzoic acid
CID 112576914
(2-chloro-3-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 115930933
2-(4-ethyl-3-methylpiperazin-1-yl)-3-nitrobenzoic acid
CID 115932419
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936545
benzene;2-nitrobenzoic acid
CID 19891435
3-nitro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168709654
3-nitro-2-(4-nitropyrazol-1-yl)benzoic acid
CID 115930658
CID 70569621
CID 70569621
sodium;hydride;2-nitrobenzoic acid
CID 173210089
2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-nitrobenzoic acid
CID 102781621
2-(N-methylanilino)-3-nitrobenzoic acid
CID 115932076

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrobenzoic acid?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrobenzoic acid (CID 115932189) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrobenzoic acid.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrobenzoic acid?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrobenzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1N1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrobenzoic acid?
The InChIKey is HBQHNKTWFHROBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6S/c14-11(15)8-2-1-3-9(13(16)17)10(8)12-4-6-20(18,19)7-5-12/h1-3H,4-7H2,(H,14,15).
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrobenzoic acid?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrobenzoic acid has a molecular weight of 300.29 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrobenzoic acid is sourced from PubChem (CID 115932189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).