4-nitro-1,1-dioxo-N-phenyl-2,5-dihydrothiophen-3-amine

C10H10N2O4S — CID 794428

IUPAC4-nitro-1,1-dioxo-N-phenyl-2,5-dihydrothiophen-3-amine
SMILESO=[N+]([O-])C1=C(Nc2ccccc2)CS(=O)(=O)C1
InChIInChI=1S/C10H10N2O4S/c13-12(14)10-7-17(15,16)6-9(10)11-8-4-2-1-3-5-8/h1-5,11H,6-7H2
InChIKeyLEUKGJYTDPQZPI-UHFFFAOYSA-N
MW254.27 g/mol
LogP1.02
Rot. Bonds3

About 4-nitro-1,1-dioxo-N-phenyl-2,5-dihydrothiophen-3-amine

4-nitro-1,1-dioxo-N-phenyl-2,5-dihydrothiophen-3-amine (PubChem CID 794428) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is 4-nitro-1,1-dioxo-N-phenyl-2,5-dihydrothiophen-3-amine.

Molecular Properties

Compound Name4-nitro-1,1-dioxo-N-phenyl-2,5-dihydrothiophen-3-amine
PubChem CID794428
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Name4-nitro-1,1-dioxo-N-phenyl-2,5-dihydrothiophen-3-amine
SMILESO=[N+]([O-])C1=C(Nc2ccccc2)CS(=O)(=O)C1
InChIInChI=1S/C10H10N2O4S/c13-12(14)10-7-17(15,16)6-9(10)11-8-4-2-1-3-5-8/h1-5,11H,6-7H2
InChIKeyLEUKGJYTDPQZPI-UHFFFAOYSA-N
XLogP1.02
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 51.02
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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Frequently Asked Questions

What is the IUPAC name of 4-nitro-1,1-dioxo-N-phenyl-2,5-dihydrothiophen-3-amine?
The IUPAC name of 4-nitro-1,1-dioxo-N-phenyl-2,5-dihydrothiophen-3-amine (CID 794428) is 4-nitro-1,1-dioxo-N-phenyl-2,5-dihydrothiophen-3-amine.
What is the SMILES notation for 4-nitro-1,1-dioxo-N-phenyl-2,5-dihydrothiophen-3-amine?
The canonical SMILES for 4-nitro-1,1-dioxo-N-phenyl-2,5-dihydrothiophen-3-amine is O=[N+]([O-])C1=C(Nc2ccccc2)CS(=O)(=O)C1.
What is the InChIKey of 4-nitro-1,1-dioxo-N-phenyl-2,5-dihydrothiophen-3-amine?
The InChIKey is LEUKGJYTDPQZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S/c13-12(14)10-7-17(15,16)6-9(10)11-8-4-2-1-3-5-8/h1-5,11H,6-7H2.
What are the key properties of 4-nitro-1,1-dioxo-N-phenyl-2,5-dihydrothiophen-3-amine?
4-nitro-1,1-dioxo-N-phenyl-2,5-dihydrothiophen-3-amine has a molecular weight of 254.27 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1,1-dioxo-N-phenyl-2,5-dihydrothiophen-3-amine is sourced from PubChem (CID 794428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).