N-(3-ethoxy-5-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine

C12H14N2O5S — CID 80724445

IUPACN-(3-ethoxy-5-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESCCOc1cc(NC2C=CS(=O)(=O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5S/c1-2-19-12-6-10(5-11(7-12)14(15)16)13-9-3-4-20(17,18)8-9/h3-7,9,13H,2,8H2,1H3
InChIKeyCMRRHFDKKJAVTB-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.72
Rot. Bonds5

About N-(3-ethoxy-5-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine

N-(3-ethoxy-5-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine (PubChem CID 80724445) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is N-(3-ethoxy-5-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine.

Molecular Properties

Compound NameN-(3-ethoxy-5-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
PubChem CID80724445
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC NameN-(3-ethoxy-5-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESCCOc1cc(NC2C=CS(=O)(=O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5S/c1-2-19-12-6-10(5-11(7-12)14(15)16)13-9-3-4-20(17,18)8-9/h3-7,9,13H,2,8H2,1H3
InChIKeyCMRRHFDKKJAVTB-UHFFFAOYSA-N
XLogP1.72
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.72
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

N-(3-nitro-5-propan-2-yloxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 80733100
N-(3-ethoxy-5-nitrophenyl)-1-methylpiperidin-3-amine
CID 80724323
N-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline
CID 80732628
N-(4-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 60660426
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
N-[2-(aminomethyl)cyclohexyl]-3-ethoxy-5-nitroaniline
CID 80744511
N-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80725241
3-(3-ethoxy-5-nitroanilino)piperidine-2,6-dione
CID 80732041
N-[(1,1-dioxothiolan-2-yl)methyl]-3-ethoxy-5-nitroaniline
CID 81041643
2-N-(3-ethoxy-5-nitrophenyl)propane-1,2-diamine
CID 80742783
N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine
CID 80737512
3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline
CID 80731706

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-5-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The IUPAC name of N-(3-ethoxy-5-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine (CID 80724445) is N-(3-ethoxy-5-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine.
What is the SMILES notation for N-(3-ethoxy-5-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The canonical SMILES for N-(3-ethoxy-5-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine is CCOc1cc(NC2C=CS(=O)(=O)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-ethoxy-5-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The InChIKey is CMRRHFDKKJAVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-2-19-12-6-10(5-11(7-12)14(15)16)13-9-3-4-20(17,18)8-9/h3-7,9,13H,2,8H2,1H3.
What are the key properties of N-(3-ethoxy-5-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
N-(3-ethoxy-5-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine has a molecular weight of 298.32 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-5-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine is sourced from PubChem (CID 80724445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).