N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenoxyacetamide

C16H13N3O6 — CID 759290

IUPACN-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C16H13N3O6/c20-16(9-23-12-4-2-1-3-5-12)18-17-8-11-6-14-15(25-10-24-14)7-13(11)19(21)22/h1-8H,9-10H2,(H,18,20)
InChIKeyOFJBTGDAFDUATG-UHFFFAOYSA-N
MW343.30 g/mol
LogP1.85
Rot. Bonds6

About N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenoxyacetamide

N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenoxyacetamide (PubChem CID 759290) has the molecular formula C16H13N3O6 and a molecular weight of 343.30 g/mol. Its IUPAC name is N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenoxyacetamide
PubChem CID759290
Molecular FormulaC16H13N3O6
Molecular Weight343.30 g/mol
Exact Mass343.08
IUPAC NameN-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C16H13N3O6/c20-16(9-23-12-4-2-1-3-5-12)18-17-8-11-6-14-15(25-10-24-14)7-13(11)19(21)22/h1-8H,9-10H2,(H,18,20)
InChIKeyOFJBTGDAFDUATG-UHFFFAOYSA-N
XLogP1.85
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 51.85
H-Bond Donors ≤ 51
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'}

Analyze N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenoxyacetamide 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

N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 19165657
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
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-thiophen-2-ylacetamide
CID 6871748
1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylthiourea
CID 6175262
2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 5404661
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide
CID 872003
2-(4-methoxyphenoxy)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 6870627
2-(3-chlorophenoxy)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 7039264
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 2832948
2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6042961

Frequently Asked Questions

What is the IUPAC name of N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenoxyacetamide?
The IUPAC name of N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenoxyacetamide (CID 759290) is N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenoxyacetamide.
What is the SMILES notation for N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenoxyacetamide?
The canonical SMILES for N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenoxyacetamide is O=C(COc1ccccc1)NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenoxyacetamide?
The InChIKey is OFJBTGDAFDUATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O6/c20-16(9-23-12-4-2-1-3-5-12)18-17-8-11-6-14-15(25-10-24-14)7-13(11)19(21)22/h1-8H,9-10H2,(H,18,20).
What are the key properties of N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenoxyacetamide?
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenoxyacetamide has a molecular weight of 343.30 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenoxyacetamide is sourced from PubChem (CID 759290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).