[2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C17H13N3O9 — CID 30966205

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESO=C(COC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O9/c21-16(18-11-3-1-2-4-12(11)19(23)24)9-29-17(22)10-7-14-15(28-6-5-27-14)8-13(10)20(25)26/h1-4,7-8H,5-6,9H2,(H,18,21)
InChIKeyTUXYVXGKIZCDSL-UHFFFAOYSA-N
MW403.30 g/mol
LogP2.07
Rot. Bonds6

About [2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 30966205) has the molecular formula C17H13N3O9 and a molecular weight of 403.30 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID30966205
Molecular FormulaC17H13N3O9
Molecular Weight403.30 g/mol
Exact Mass403.07
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESO=C(COC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O9/c21-16(18-11-3-1-2-4-12(11)19(23)24)9-29-17(22)10-7-14-15(28-6-5-27-14)8-13(10)20(25)26/h1-4,7-8H,5-6,9H2,(H,18,21)
InChIKeyTUXYVXGKIZCDSL-UHFFFAOYSA-N
XLogP2.07
TPSA160.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate 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

[2-(2-ethylanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523500
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 29483188
[2-(2-methoxyanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 17469326
[2-(2-methylsulfanylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193937
[2-(2,6-diethylanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523224
[2-(2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8525065
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966218
[2-(2-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 5127154
[2-(2,6-dimethylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193907
[2-(2,6-difluoroanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193920
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966319

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 30966205) is [2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is O=C(COC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is TUXYVXGKIZCDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O9/c21-16(18-11-3-1-2-4-12(11)19(23)24)9-29-17(22)10-7-14-15(28-6-5-27-14)8-13(10)20(25)26/h1-4,7-8H,5-6,9H2,(H,18,21).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 403.30 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 30966205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).