[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 2-nitrobenzoate

C18H15N3O8 — CID 55319227

IUPAC[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 2-nitrobenzoate
SMILESO=C(COC(=O)c1ccccc1[N+](=O)[O-])NNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C18H15N3O8/c22-16(10-28-18(24)11-5-1-2-6-12(11)21(25)26)19-20-17(23)15-9-27-13-7-3-4-8-14(13)29-15/h1-8,15H,9-10H2,(H,19,22)(H,20,23)
InChIKeyMHXUQHXXZGFOAO-UHFFFAOYSA-N
MW401.33 g/mol
LogP0.74
Rot. Bonds5

About [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 2-nitrobenzoate

[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 2-nitrobenzoate (PubChem CID 55319227) has the molecular formula C18H15N3O8 and a molecular weight of 401.33 g/mol. Its IUPAC name is [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 2-nitrobenzoate
PubChem CID55319227
Molecular FormulaC18H15N3O8
Molecular Weight401.33 g/mol
Exact Mass401.09
IUPAC Name[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 2-nitrobenzoate
SMILESO=C(COC(=O)c1ccccc1[N+](=O)[O-])NNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C18H15N3O8/c22-16(10-28-18(24)11-5-1-2-6-12(11)21(25)26)19-20-17(23)15-9-27-13-7-3-4-8-14(13)29-15/h1-8,15H,9-10H2,(H,19,22)(H,20,23)
InChIKeyMHXUQHXXZGFOAO-UHFFFAOYSA-N
XLogP0.74
TPSA146.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 2-nitrobenzoate 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-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8762962
N'-(4-amino-3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 24980654
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-fluorobenzoate
CID 7789290
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524803
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] thiophene-2-carboxylate
CID 8630903
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7560404
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-methoxybenzoate
CID 7861688
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146375
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8747314
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-chlorobenzoate
CID 7838568
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708771
[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 4-cyanobenzoate
CID 55313796

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 2-nitrobenzoate?
The IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 2-nitrobenzoate (CID 55319227) is [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 2-nitrobenzoate?
The canonical SMILES for [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 2-nitrobenzoate is O=C(COC(=O)c1ccccc1[N+](=O)[O-])NNC(=O)C1COc2ccccc2O1.
What is the InChIKey of [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 2-nitrobenzoate?
The InChIKey is MHXUQHXXZGFOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O8/c22-16(10-28-18(24)11-5-1-2-6-12(11)21(25)26)19-20-17(23)15-9-27-13-7-3-4-8-14(13)29-15/h1-8,15H,9-10H2,(H,19,22)(H,20,23).
What are the key properties of [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 2-nitrobenzoate?
[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 2-nitrobenzoate has a molecular weight of 401.33 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 2-nitrobenzoate is sourced from PubChem (CID 55319227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).