N-[(1,1-dioxothiolan-2-yl)methyl]-3-ethoxy-5-nitroaniline

C13H18N2O5S — CID 81041643

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-3-ethoxy-5-nitroaniline
SMILESCCOc1cc(NCC2CCCS2(=O)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5S/c1-2-20-12-7-10(6-11(8-12)15(16)17)14-9-13-4-3-5-21(13,18)19/h6-8,13-14H,2-5,9H2,1H3
InChIKeyNLUUGLFXEBTGPU-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.98
Rot. Bonds6

About N-[(1,1-dioxothiolan-2-yl)methyl]-3-ethoxy-5-nitroaniline

N-[(1,1-dioxothiolan-2-yl)methyl]-3-ethoxy-5-nitroaniline (PubChem CID 81041643) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-3-ethoxy-5-nitroaniline.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-3-ethoxy-5-nitroaniline
PubChem CID81041643
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-3-ethoxy-5-nitroaniline
SMILESCCOc1cc(NCC2CCCS2(=O)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5S/c1-2-20-12-7-10(6-11(8-12)15(16)17)14-9-13-4-3-5-21(13,18)19/h6-8,13-14H,2-5,9H2,1H3
InChIKeyNLUUGLFXEBTGPU-UHFFFAOYSA-N
XLogP1.98
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.98
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'}

Analyze N-[(1,1-dioxothiolan-2-yl)methyl]-3-ethoxy-5-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline
CID 80731706
N-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline
CID 80733139
N-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80731945
1-cyclopropyl-2-(3-ethoxy-5-nitroanilino)ethanol
CID 80724266
4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-ethoxybenzene-1,4-diamine
CID 81038675
N-cyclopropyl-2-(3-ethoxy-5-nitroanilino)acetamide
CID 80724793
N-[(1-aminocyclobutyl)methyl]-3-ethoxy-5-nitroaniline
CID 103354034
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
N-[2-(aminomethyl)cyclohexyl]-3-ethoxy-5-nitroaniline
CID 80744511
N-(3-ethoxy-5-nitrophenyl)-1-methylpiperidin-3-amine
CID 80724323
N-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80725241
N-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline
CID 80732628

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-3-ethoxy-5-nitroaniline?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-3-ethoxy-5-nitroaniline (CID 81041643) is N-[(1,1-dioxothiolan-2-yl)methyl]-3-ethoxy-5-nitroaniline.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-3-ethoxy-5-nitroaniline?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-3-ethoxy-5-nitroaniline is CCOc1cc(NCC2CCCS2(=O)=O)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-3-ethoxy-5-nitroaniline?
The InChIKey is NLUUGLFXEBTGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-2-20-12-7-10(6-11(8-12)15(16)17)14-9-13-4-3-5-21(13,18)19/h6-8,13-14H,2-5,9H2,1H3.
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-3-ethoxy-5-nitroaniline?
N-[(1,1-dioxothiolan-2-yl)methyl]-3-ethoxy-5-nitroaniline has a molecular weight of 314.36 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]-3-ethoxy-5-nitroaniline is sourced from PubChem (CID 81041643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).