2-[(1,1-dioxothiolan-3-yl)amino]-4-nitrophenol

C10H12N2O5S — CID 3724115

IUPAC2-[(1,1-dioxothiolan-3-yl)amino]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C10H12N2O5S/c13-10-2-1-8(12(14)15)5-9(10)11-7-3-4-18(16,17)6-7/h1-2,5,7,11,13H,3-4,6H2
InChIKeyASOBDSIDGUCVSM-UHFFFAOYSA-N
MW272.28 g/mol
LogP0.90
Rot. Bonds3

About 2-[(1,1-dioxothiolan-3-yl)amino]-4-nitrophenol

2-[(1,1-dioxothiolan-3-yl)amino]-4-nitrophenol (PubChem CID 3724115) has the molecular formula C10H12N2O5S and a molecular weight of 272.28 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)amino]-4-nitrophenol.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)amino]-4-nitrophenol
PubChem CID3724115
Molecular FormulaC10H12N2O5S
Molecular Weight272.28 g/mol
Exact Mass272.05
IUPAC Name2-[(1,1-dioxothiolan-3-yl)amino]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C10H12N2O5S/c13-10-2-1-8(12(14)15)5-9(10)11-7-3-4-18(16,17)6-7/h1-2,5,7,11,13H,3-4,6H2
InChIKeyASOBDSIDGUCVSM-UHFFFAOYSA-N
XLogP0.90
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)amino]-4-nitrophenol?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)amino]-4-nitrophenol (CID 3724115) is 2-[(1,1-dioxothiolan-3-yl)amino]-4-nitrophenol.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)amino]-4-nitrophenol?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)amino]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)amino]-4-nitrophenol?
The InChIKey is ASOBDSIDGUCVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5S/c13-10-2-1-8(12(14)15)5-9(10)11-7-3-4-18(16,17)6-7/h1-2,5,7,11,13H,3-4,6H2.
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)amino]-4-nitrophenol?
2-[(1,1-dioxothiolan-3-yl)amino]-4-nitrophenol has a molecular weight of 272.28 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)amino]-4-nitrophenol is sourced from PubChem (CID 3724115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).