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

C16H13N3O6 — CID 135779768

IUPACN-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(N/N=C\c1ccc(O)c([N+](=O)[O-])c1)C1COc2ccccc2O1
InChIInChI=1S/C16H13N3O6/c20-12-6-5-10(7-11(12)19(22)23)8-17-18-16(21)15-9-24-13-3-1-2-4-14(13)25-15/h1-8,15,20H,9H2,(H,18,21)/b17-8-
InChIKeySCGMXMMBFQDFJD-IUXPMGMMSA-N
MW343.30 g/mol
LogP1.59
Rot. Bonds4

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

N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 135779768) has the molecular formula C16H13N3O6 and a molecular weight of 343.30 g/mol. Its IUPAC name is N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID135779768
Molecular FormulaC16H13N3O6
Molecular Weight343.30 g/mol
Exact Mass343.08
IUPAC NameN-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(N/N=C\c1ccc(O)c([N+](=O)[O-])c1)C1COc2ccccc2O1
InChIInChI=1S/C16H13N3O6/c20-12-6-5-10(7-11(12)19(22)23)8-17-18-16(21)15-9-24-13-3-1-2-4-14(13)25-15/h1-8,15,20H,9H2,(H,18,21)/b17-8-
InChIKeySCGMXMMBFQDFJD-IUXPMGMMSA-N
XLogP1.59
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-(4-hydroxy-3-nitrophenyl)methylidene]-2-(2-nitrophenoxy)acetohydrazide
CID 135439703
N'-[(E)-(3-nitrophenyl)methylidene]-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide
CID 5338204
N'-[3-(4-nitrophenyl)-2-propen-1-ylidene]-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide
CID 9585286
N'-(2-hydroxy-3-nitrobenzylidene)-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide
CID 135425037
(Z)-N'-(2-hydroxy-3-methoxy-5-nitrobenzylidene)-2,3-dihydrobenzo[b][1,4]dioxine-2-carbohydrazide
CID 135779769
(Z)-N'-(2-hydroxy-3-methyl-5-nitrobenzylidene)-2,3-dihydrobenzo[b][1,4]dioxine-2-carbohydrazide
CID 135845991
N'-[(E)-(4-hydroxyphenyl)methylidene]-2-(2-nitrophenoxy)acetohydrazide
CID 135401376
N'-[(1Z)-(4-hydroxy-3-nitrophenyl)methylene]-2-(4-methyl-2-nitrophenoxy)acetohydrazide
CID 135472784
2-(2-Methoxyphenoxy)-N'-(3-nitrobenzylidene)acetohydrazide
CID 6870858
2-(4-Methyl-2-nitrophenoxy)-N'-[(Z)-(4-methylphenyl)methylidene]acetohydrazide
CID 5393383
(Z)-N-(2-(2-(4-methoxy-3-nitrobenzylidene)hydrazinyl)-2-oxoethyl)-2,3-dihydrobenzo[b][1,4]dioxine-2-carboxamide
CID 5936390
2-(4-methyl-2-nitrophenoxy)-N'-[(E)-phenylmethylidene]acetohydrazide
CID 9690221

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 135779768) is N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(N/N=C\c1ccc(O)c([N+](=O)[O-])c1)C1COc2ccccc2O1.
What is the InChIKey of N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is SCGMXMMBFQDFJD-IUXPMGMMSA-N. The full InChI is InChI=1S/C16H13N3O6/c20-12-6-5-10(7-11(12)19(22)23)8-17-18-16(21)15-9-24-13-3-1-2-4-14(13)25-15/h1-8,15,20H,9H2,(H,18,21)/b17-8-.
What are the key properties of N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 343.30 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 135779768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).