2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid

C11H9NO8 — CID 66929592

IUPAC2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)Oc2ccc([N+](=O)[O-])cc2O1
InChIInChI=1S/C11H9NO8/c1-2-18-10(15)11(9(13)14)19-7-4-3-6(12(16)17)5-8(7)20-11/h3-5H,2H2,1H3,(H,13,14)
InChIKeyRETYLLSMHUBNST-UHFFFAOYSA-N
MW283.19 g/mol
LogP0.71
Rot. Bonds4

About 2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid

2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid (PubChem CID 66929592) has the molecular formula C11H9NO8 and a molecular weight of 283.19 g/mol. Its IUPAC name is 2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid
PubChem CID66929592
Molecular FormulaC11H9NO8
Molecular Weight283.19 g/mol
Exact Mass283.03
IUPAC Name2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)Oc2ccc([N+](=O)[O-])cc2O1
InChIInChI=1S/C11H9NO8/c1-2-18-10(15)11(9(13)14)19-7-4-3-6(12(16)17)5-8(7)20-11/h3-5H,2H2,1H3,(H,13,14)
InChIKeyRETYLLSMHUBNST-UHFFFAOYSA-N
XLogP0.71
TPSA125.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.19
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid 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 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 10869676
2-(2-methyl-5-nitro-1,3-benzodioxol-2-yl)ethanol
CID 86089329
2-ethyl-5-nitro-2-propyl-1,3-benzodioxole
CID 121011257
2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine
CID 13255697
(3S,4R)-4-amino-2,2-bis(methoxymethyl)-6-nitro-3,4-dihydrochromen-3-ol
CID 10637786
diethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 139706166
diethyl 5-[(2R)-2-chloropropyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 139706188
3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide
CID 19939968
diethyl 3-nitro-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate
CID 100953904
diethyl 2-[(2-bromo-4-nitrophenyl)methylidene]propanedioate
CID 151101230
ethyl (Z)-3-(2-chloro-5-nitrophenyl)-3-hydroxyprop-2-enoate
CID 134125641
ethyl N-(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)-N-propylcarbamate
CID 70529718

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid?
The IUPAC name of 2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid (CID 66929592) is 2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid.
What is the SMILES notation for 2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid?
The canonical SMILES for 2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid is CCOC(=O)C1(C(=O)O)Oc2ccc([N+](=O)[O-])cc2O1.
What is the InChIKey of 2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid?
The InChIKey is RETYLLSMHUBNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO8/c1-2-18-10(15)11(9(13)14)19-7-4-3-6(12(16)17)5-8(7)20-11/h3-5H,2H2,1H3,(H,13,14).
What are the key properties of 2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid?
2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid has a molecular weight of 283.19 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid is sourced from PubChem (CID 66929592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).