N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-nitrophenoxy)acetamide

C16H12N4O8 — CID 19165657

IUPACN-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C16H12N4O8/c21-16(8-26-12-3-1-11(2-4-12)19(22)23)18-17-7-10-5-14-15(28-9-27-14)6-13(10)20(24)25/h1-7H,8-9H2,(H,18,21)/b17-7+
InChIKeyRZHXHORZISRDSX-REZTVBANSA-N
MW388.29 g/mol
LogP1.76
Rot. Bonds7

About N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-nitrophenoxy)acetamide

N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-nitrophenoxy)acetamide (PubChem CID 19165657) has the molecular formula C16H12N4O8 and a molecular weight of 388.29 g/mol. Its IUPAC name is N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-nitrophenoxy)acetamide
PubChem CID19165657
Molecular FormulaC16H12N4O8
Molecular Weight388.29 g/mol
Exact Mass388.07
IUPAC NameN-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C16H12N4O8/c21-16(8-26-12-3-1-11(2-4-12)19(22)23)18-17-7-10-5-14-15(28-9-27-14)6-13(10)20(24)25/h1-7H,8-9H2,(H,18,21)/b17-7+
InChIKeyRZHXHORZISRDSX-REZTVBANSA-N
XLogP1.76
TPSA155.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenoxyacetamide
CID 759290
2-(1,3-benzodioxol-5-yloxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 136864514
2-(1,3-benzodioxol-5-yloxy)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 4112461
2-(2-ethoxyphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 3944141
2-(4-bromo-2-nitrophenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 2179743
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242
2-(4-nitrophenoxy)-N-[[4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 3514578
2-(2-bromo-4-nitrophenoxy)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 1165409
2-hydroxy-5-nitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 126052078
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-thiophen-2-ylacetamide
CID 6871748
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 1367251
2-(4-bromophenoxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135560373

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-nitrophenoxy)acetamide (CID 19165657) is N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-nitrophenoxy)acetamide is O=C(COc1ccc([N+](=O)[O-])cc1)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-nitrophenoxy)acetamide?
The InChIKey is RZHXHORZISRDSX-REZTVBANSA-N. The full InChI is InChI=1S/C16H12N4O8/c21-16(8-26-12-3-1-11(2-4-12)19(22)23)18-17-7-10-5-14-15(28-9-27-14)6-13(10)20(24)25/h1-7H,8-9H2,(H,18,21)/b17-7+.
What are the key properties of N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-nitrophenoxy)acetamide?
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-nitrophenoxy)acetamide has a molecular weight of 388.29 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 19165657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).