N-(4-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine

C10H10N2O4S — CID 60660426

IUPACN-(4-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESO=[N+]([O-])c1ccc(NC2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C10H10N2O4S/c13-12(14)10-3-1-8(2-4-10)11-9-5-6-17(15,16)7-9/h1-6,9,11H,7H2
InChIKeyDELOBBHOFGCHPB-UHFFFAOYSA-N
MW254.27 g/mol
LogP1.32
Rot. Bonds3

About N-(4-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine

N-(4-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine (PubChem CID 60660426) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is N-(4-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine.

Molecular Properties

Compound NameN-(4-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
PubChem CID60660426
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC NameN-(4-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESO=[N+]([O-])c1ccc(NC2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C10H10N2O4S/c13-12(14)10-3-1-8(2-4-10)11-9-5-6-17(15,16)7-9/h1-6,9,11H,7H2
InChIKeyDELOBBHOFGCHPB-UHFFFAOYSA-N
XLogP1.32
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 ≤ 51.32
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

1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-nitrophenyl)urea
CID 3767505
N-(3-nitro-5-propan-2-yloxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 80733100
methyl 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoate
CID 3359332
4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-nitrobenzaldehyde
CID 78910814
(3S,4R)-4-(4-nitroanilino)-1,1-dioxothiolan-3-ol
CID 18801486
1-N-(4-nitrophenyl)cyclopropane-1,2-diamine
CID 43598872
N-[1-(3-nitrophenyl)ethyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 60677171
N-(3-methylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 2830164
(3S)-N-(3-chlorophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 7126529
4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2,3-difluorobenzonitrile
CID 107933930
N-(4-nitrophenyl)oxan-4-amine
CID 43610359
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(2-nitrophenyl)acetamide
CID 42589486

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The IUPAC name of N-(4-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine (CID 60660426) is N-(4-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine.
What is the SMILES notation for N-(4-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The canonical SMILES for N-(4-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine is O=[N+]([O-])c1ccc(NC2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of N-(4-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The InChIKey is DELOBBHOFGCHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S/c13-12(14)10-3-1-8(2-4-10)11-9-5-6-17(15,16)7-9/h1-6,9,11H,7H2.
What are the key properties of N-(4-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
N-(4-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine has a molecular weight of 254.27 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine is sourced from PubChem (CID 60660426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).