N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C17H15N3O7 — CID 135683907

IUPACN-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1c(O)ccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)c1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O7/c1-25-16-12(21)4-2-11(15(16)20(23)24)9-18-19-17(22)10-3-5-13-14(8-10)27-7-6-26-13/h2-5,8-9,21H,6-7H2,1H3,(H,19,22)/b18-9+
InChIKeyFGJVZAYRUFPPTA-GIJQJNRQSA-N
MW373.32 g/mol
LogP1.84
Rot. Bonds5

About N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 135683907) has the molecular formula C17H15N3O7 and a molecular weight of 373.32 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID135683907
Molecular FormulaC17H15N3O7
Molecular Weight373.32 g/mol
Exact Mass373.09
IUPAC NameN-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1c(O)ccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)c1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O7/c1-25-16-12(21)4-2-11(15(16)20(23)24)9-18-19-17(22)10-3-5-13-14(8-10)27-7-6-26-13/h2-5,8-9,21H,6-7H2,1H3,(H,19,22)/b18-9+
InChIKeyFGJVZAYRUFPPTA-GIJQJNRQSA-N
XLogP1.84
TPSA132.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

N-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6883246
N'-(4-hydroxy-3-methoxy-2-nitrobenzylidene)-1,3-benzodioxole-5-carbohydrazide
CID 135426215
N'-benzylidene-2-nitro-3,4,5-trimethoxybenzohydrazide
CID 5434191
N'-[(E)-(2-nitrophenyl)methylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 6883046
N'-{3-nitrobenzylidene}-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9564883
N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 135479471
N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenylacetohydrazide
CID 135466626
N'-[(E)-(4-methoxy-3-nitrophenyl)methylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 6883350
N'-[(1E)-1-(4-methoxy-3-nitrophenyl)ethylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9596101
(E)-N-[(E)-benzylideneamino]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 66572446
(E)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide
CID 135617979
N'-[(1E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylene]-3-phenylpropanohydrazide
CID 135706720

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 135683907) is N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is COc1c(O)ccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)c1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is FGJVZAYRUFPPTA-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H15N3O7/c1-25-16-12(21)4-2-11(15(16)20(23)24)9-18-19-17(22)10-3-5-13-14(8-10)27-7-6-26-13/h2-5,8-9,21H,6-7H2,1H3,(H,19,22)/b18-9+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 373.32 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 135683907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).