potassium;ethyl 2-(3-nitroanilino)-4-oxofuran-3-carboxylate;hydride

C13H13KN2O6 — CID 173403446

IUPACpotassium;ethyl 2-(3-nitroanilino)-4-oxofuran-3-carboxylate;hydride
SMILESCCOC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)OCC1=O.[H-].[K+]
InChIInChI=1S/C13H12N2O6.K.H/c1-2-20-13(17)11-10(16)7-21-12(11)14-8-4-3-5-9(6-8)15(18)19;;/h3-6,14H,2,7H2,1H3;;/q;+1;-1
InChIKeySBQOUDLELTVCPM-UHFFFAOYSA-N
MW332.35 g/mol
LogP-1.50
Rot. Bonds5

About potassium;ethyl 2-(3-nitroanilino)-4-oxofuran-3-carboxylate;hydride

potassium;ethyl 2-(3-nitroanilino)-4-oxofuran-3-carboxylate;hydride (PubChem CID 173403446) has the molecular formula C13H13KN2O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is potassium;ethyl 2-(3-nitroanilino)-4-oxofuran-3-carboxylate;hydride.

Molecular Properties

Compound Namepotassium;ethyl 2-(3-nitroanilino)-4-oxofuran-3-carboxylate;hydride
PubChem CID173403446
Molecular FormulaC13H13KN2O6
Molecular Weight332.35 g/mol
Exact Mass332.04
IUPAC Namepotassium;ethyl 2-(3-nitroanilino)-4-oxofuran-3-carboxylate;hydride
SMILESCCOC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)OCC1=O.[H-].[K+]
InChIInChI=1S/C13H12N2O6.K.H/c1-2-20-13(17)11-10(16)7-21-12(11)14-8-4-3-5-9(6-8)15(18)19;;/h3-6,14H,2,7H2,1H3;;/q;+1;-1
InChIKeySBQOUDLELTVCPM-UHFFFAOYSA-N
XLogP-1.50
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 5-1.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze potassium;ethyl 2-(3-nitroanilino)-4-oxofuran-3-carboxylate;hydride 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

ethyl 6-[(3-nitrophenyl)carbamoyl]pyridine-2-carboxylate
CID 3334727
ethyl 2-[(3-nitrophenyl)carbamoylamino]benzoate
CID 127563201
ethyl 2-(3-nitroanilino)-3H-benzimidazole-5-carboxylate
CID 82563148
ethyl (2E)-2-[(3-nitrophenyl)hydrazinylidene]propanoate
CID 5357576
ethyl 7-nitro-4-(3-nitroanilino)-1H-indole-2-carboxylate
CID 141488484
ethyl 2-[(3-nitroanilino)diazenyl]benzoate
CID 2828929
ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate
CID 134110152
ethyl (5E)-4-hydroxy-5-[(3-nitrophenyl)methylidene]-2-oxopyrrole-3-carboxylate
CID 54712850
ethyl (E)-2-chloro-3-(3-nitroanilino)but-2-enoate
CID 51057146
diethyl 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 1345915
propyl N-(3-nitrophenyl)carbamate
CID 522989
ethyl 6-(3-nitrophenyl)-4-oxopyran-2-carboxylate
CID 12784909

Frequently Asked Questions

What is the IUPAC name of potassium;ethyl 2-(3-nitroanilino)-4-oxofuran-3-carboxylate;hydride?
The IUPAC name of potassium;ethyl 2-(3-nitroanilino)-4-oxofuran-3-carboxylate;hydride (CID 173403446) is potassium;ethyl 2-(3-nitroanilino)-4-oxofuran-3-carboxylate;hydride.
What is the SMILES notation for potassium;ethyl 2-(3-nitroanilino)-4-oxofuran-3-carboxylate;hydride?
The canonical SMILES for potassium;ethyl 2-(3-nitroanilino)-4-oxofuran-3-carboxylate;hydride is CCOC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)OCC1=O.[H-].[K+].
What is the InChIKey of potassium;ethyl 2-(3-nitroanilino)-4-oxofuran-3-carboxylate;hydride?
The InChIKey is SBQOUDLELTVCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6.K.H/c1-2-20-13(17)11-10(16)7-21-12(11)14-8-4-3-5-9(6-8)15(18)19;;/h3-6,14H,2,7H2,1H3;;/q;+1;-1.
What are the key properties of potassium;ethyl 2-(3-nitroanilino)-4-oxofuran-3-carboxylate;hydride?
potassium;ethyl 2-(3-nitroanilino)-4-oxofuran-3-carboxylate;hydride has a molecular weight of 332.35 g/mol, XLogP of -1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;ethyl 2-(3-nitroanilino)-4-oxofuran-3-carboxylate;hydride is sourced from PubChem (CID 173403446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).