2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide

C17H15N3O7 — CID 135606645

IUPAC2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
SMILESO=C(COc1cccc2c1OCCO2)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C17H15N3O7/c21-13-5-4-12(20(23)24)8-11(13)9-18-19-16(22)10-27-15-3-1-2-14-17(15)26-7-6-25-14/h1-5,8-9,21H,6-7,10H2,(H,19,22)/b18-9+
InChIKeyTWDVZSKVNBOTHV-GIJQJNRQSA-N
MW373.32 g/mol
LogP1.60
Rot. Bonds6

About 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide

2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 135606645) has the molecular formula C17H15N3O7 and a molecular weight of 373.32 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID135606645
Molecular FormulaC17H15N3O7
Molecular Weight373.32 g/mol
Exact Mass373.09
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
SMILESO=C(COc1cccc2c1OCCO2)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C17H15N3O7/c21-13-5-4-12(20(23)24)8-11(13)9-18-19-16(22)10-27-15-3-1-2-14-17(15)26-7-6-25-14/h1-5,8-9,21H,6-7,10H2,(H,19,22)/b18-9+
InChIKeyTWDVZSKVNBOTHV-GIJQJNRQSA-N
XLogP1.60
TPSA132.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 51.60
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-[2-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzamide
CID 3481888
2-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzamide
CID 135716427
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 137173454
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-(2,4-dichlorophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135827964
2-(3-fluorophenoxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135557639
2-(3-bromophenoxy)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 4216136
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)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 135604043
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 136757938

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide (CID 135606645) is 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide is O=C(COc1cccc2c1OCCO2)N/N=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is TWDVZSKVNBOTHV-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H15N3O7/c21-13-5-4-12(20(23)24)8-11(13)9-18-19-16(22)10-27-15-3-1-2-14-17(15)26-7-6-25-14/h1-5,8-9,21H,6-7,10H2,(H,19,22)/b18-9+.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 373.32 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135606645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).