2-(1,3-benzodioxol-5-yloxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide

C16H13N3O7 — CID 136864514

IUPAC2-(1,3-benzodioxol-5-yloxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
SMILESO=C(COc1ccc2c(c1)OCO2)N/N=C\c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H13N3O7/c20-13-3-1-11(19(22)23)5-10(13)7-17-18-16(21)8-24-12-2-4-14-15(6-12)26-9-25-14/h1-7,20H,8-9H2,(H,18,21)/b17-7-
InChIKeyUYPSNMFTEACPIL-IDUWFGFVSA-N
MW359.29 g/mol
LogP1.56
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yloxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide

2-(1,3-benzodioxol-5-yloxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 136864514) has the molecular formula C16H13N3O7 and a molecular weight of 359.29 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID136864514
Molecular FormulaC16H13N3O7
Molecular Weight359.29 g/mol
Exact Mass359.08
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
SMILESO=C(COc1ccc2c(c1)OCO2)N/N=C\c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H13N3O7/c20-13-3-1-11(19(22)23)5-10(13)7-17-18-16(21)8-24-12-2-4-14-15(6-12)26-9-25-14/h1-7,20H,8-9H2,(H,18,21)/b17-7-
InChIKeyUYPSNMFTEACPIL-IDUWFGFVSA-N
XLogP1.56
TPSA132.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

2-(1,3-benzodioxol-5-yloxy)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 4112461
2-(4-bromophenoxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135560373
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-iodophenoxy)acetamide
CID 136824462
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 19165657
2-(3-bromophenoxy)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 4216136
2-(3-fluorophenoxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135557639
ethyl 4-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate
CID 135678562
2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135606645
2-(1,3-benzodioxol-5-yloxy)-N-(2-chloro-5-nitrophenyl)acetamide
CID 17310210
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenoxyacetamide
CID 759290
2-(2-bromo-4-nitrophenoxy)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 1165409
2-cyano-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135715830

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide (CID 136864514) is 2-(1,3-benzodioxol-5-yloxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide is O=C(COc1ccc2c(c1)OCO2)N/N=C\c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is UYPSNMFTEACPIL-IDUWFGFVSA-N. The full InChI is InChI=1S/C16H13N3O7/c20-13-3-1-11(19(22)23)5-10(13)7-17-18-16(21)8-24-12-2-4-14-15(6-12)26-9-25-14/h1-7,20H,8-9H2,(H,18,21)/b17-7-.
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
2-(1,3-benzodioxol-5-yloxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 359.29 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 136864514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).