3-[(1,1-dioxothiolan-3-yl)amino]-4-nitrobenzoic acid

C11H12N2O6S — CID 82784084

IUPAC3-[(1,1-dioxothiolan-3-yl)amino]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C11H12N2O6S/c14-11(15)7-1-2-10(13(16)17)9(5-7)12-8-3-4-20(18,19)6-8/h1-2,5,8,12H,3-4,6H2,(H,14,15)
InChIKeyLUOQDBYCRQZPJD-UHFFFAOYSA-N
MW300.29 g/mol
LogP0.89
Rot. Bonds4

About 3-[(1,1-dioxothiolan-3-yl)amino]-4-nitrobenzoic acid

3-[(1,1-dioxothiolan-3-yl)amino]-4-nitrobenzoic acid (PubChem CID 82784084) has the molecular formula C11H12N2O6S and a molecular weight of 300.29 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)amino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)amino]-4-nitrobenzoic acid
PubChem CID82784084
Molecular FormulaC11H12N2O6S
Molecular Weight300.29 g/mol
Exact Mass300.04
IUPAC Name3-[(1,1-dioxothiolan-3-yl)amino]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C11H12N2O6S/c14-11(15)7-1-2-10(13(16)17)9(5-7)12-8-3-4-20(18,19)6-8/h1-2,5,8,12H,3-4,6H2,(H,14,15)
InChIKeyLUOQDBYCRQZPJD-UHFFFAOYSA-N
XLogP0.89
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 50.89
H-Bond Donors ≤ 52
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

3-[(1-methylpiperidin-4-yl)amino]-4-nitrobenzoic acid
CID 82784640
3-[(4-methylcyclohexyl)amino]-4-nitrobenzoic acid
CID 82783813
6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carboxylic acid
CID 81438166
3-[(4-ethylcyclohexyl)amino]-4-nitrobenzoic acid
CID 82768997
3-[(3,3-dimethylcyclopentyl)amino]-4-nitrobenzoic acid
CID 114541271
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-nitrobenzamide
CID 82781177
N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-3-nitrobenzamide
CID 62235008
3-[(1,1-dioxothian-3-yl)amino]-4-nitrobenzonitrile
CID 104713688
4-bromo-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
CID 43215624
N-(2-nitrophenyl)-1,1-dioxothian-4-amine
CID 43615402
(3R)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,1-dioxothiolan-3-amine
CID 41213852
3-(methylamino)-4-nitrobenzoic acid
CID 22184623

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)amino]-4-nitrobenzoic acid?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)amino]-4-nitrobenzoic acid (CID 82784084) is 3-[(1,1-dioxothiolan-3-yl)amino]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)amino]-4-nitrobenzoic acid?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)amino]-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])c(NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)amino]-4-nitrobenzoic acid?
The InChIKey is LUOQDBYCRQZPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6S/c14-11(15)7-1-2-10(13(16)17)9(5-7)12-8-3-4-20(18,19)6-8/h1-2,5,8,12H,3-4,6H2,(H,14,15).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)amino]-4-nitrobenzoic acid?
3-[(1,1-dioxothiolan-3-yl)amino]-4-nitrobenzoic acid has a molecular weight of 300.29 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)amino]-4-nitrobenzoic acid is sourced from PubChem (CID 82784084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).