ethyl 2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]acetate

C13H14N2O6 — CID 134875094

IUPACethyl 2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]acetate
SMILESCCOC(=O)C/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C13H14N2O6/c1-2-19-13(16)8-14-7-9-5-11-12(21-4-3-20-11)6-10(9)15(17)18/h5-7H,2-4,8H2,1H3/b14-7+
InChIKeyUDMZVDVCEMVHGV-VGOFMYFVSA-N
MW294.26 g/mol
LogP1.35
Rot. Bonds5

About ethyl 2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]acetate

ethyl 2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]acetate (PubChem CID 134875094) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is ethyl 2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]acetate
PubChem CID134875094
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Nameethyl 2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]acetate
SMILESCCOC(=O)C/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C13H14N2O6/c1-2-19-13(16)8-14-7-9-5-11-12(21-4-3-20-11)6-10(9)15(17)18/h5-7H,2-4,8H2,1H3/b14-7+
InChIKeyUDMZVDVCEMVHGV-VGOFMYFVSA-N
XLogP1.35
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 58363677
1-O-ethyl 5-O-methyl (4E)-2-nitro-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pentanedioate
CID 16751769
ethyl 4-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 36860966
N-(4-ethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 778938
2-(2-ethoxyphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 3944141
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl nitrate
CID 2925645
[(1S)-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl] nitrate
CID 7044759
ethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171242480
4-chloro-2-[(4-ethoxy-4-oxobutyl)iminomethyl]-6-nitrophenolate
CID 7606414
(4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523324

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]acetate?
The IUPAC name of ethyl 2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]acetate (CID 134875094) is ethyl 2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]acetate.
What is the SMILES notation for ethyl 2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]acetate?
The canonical SMILES for ethyl 2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]acetate is CCOC(=O)C/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of ethyl 2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]acetate?
The InChIKey is UDMZVDVCEMVHGV-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-2-19-13(16)8-14-7-9-5-11-12(21-4-3-20-11)6-10(9)15(17)18/h5-7H,2-4,8H2,1H3/b14-7+.
What are the key properties of ethyl 2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]acetate?
ethyl 2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]acetate has a molecular weight of 294.26 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]acetate is sourced from PubChem (CID 134875094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).