[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-nitrobenzoate

C20H17N3O7 — CID 2676029

IUPAC[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-nitrobenzoate
SMILESN#CCCN(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H17N3O7/c21-8-1-9-22(16-6-7-17-18(12-16)29-11-10-28-17)19(24)13-30-20(25)14-2-4-15(5-3-14)23(26)27/h2-7,12H,1,9-11,13H2
InChIKeyGMXNNJTXFODYBZ-UHFFFAOYSA-N
MW411.37 g/mol
LogP2.47
Rot. Bonds7

About [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-nitrobenzoate

[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-nitrobenzoate (PubChem CID 2676029) has the molecular formula C20H17N3O7 and a molecular weight of 411.37 g/mol. Its IUPAC name is [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-nitrobenzoate
PubChem CID2676029
Molecular FormulaC20H17N3O7
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Name[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-nitrobenzoate
SMILESN#CCCN(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H17N3O7/c21-8-1-9-22(16-6-7-17-18(12-16)29-11-10-28-17)19(24)13-30-20(25)14-2-4-15(5-3-14)23(26)27/h2-7,12H,1,9-11,13H2
InChIKeyGMXNNJTXFODYBZ-UHFFFAOYSA-N
XLogP2.47
TPSA132.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 52.47
H-Bond Donors ≤ 50
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'}

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Related Compounds

[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-chlorobenzoate
CID 2676008
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 7966638
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991870
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 16558938
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2676150
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2676030
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate
CID 2351836
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759410
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556574
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791776
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628403
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-fluorobenzoate
CID 2640344

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-nitrobenzoate (CID 2676029) is [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-nitrobenzoate is N#CCCN(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is GMXNNJTXFODYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O7/c21-8-1-9-22(16-6-7-17-18(12-16)29-11-10-28-17)19(24)13-30-20(25)14-2-4-15(5-3-14)23(26)27/h2-7,12H,1,9-11,13H2.
What are the key properties of [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-nitrobenzoate?
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-nitrobenzoate has a molecular weight of 411.37 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 2676029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).