N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C17H15N3O5 — CID 5400900

IUPACN-[(Z)-1-(4-nitrophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESC/C(=N/NC(=O)c1ccc2c(c1)OCCO2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15N3O5/c1-11(12-2-5-14(6-3-12)20(22)23)18-19-17(21)13-4-7-15-16(10-13)25-9-8-24-15/h2-7,10H,8-9H2,1H3,(H,19,21)/b18-11-
InChIKeyOMALIOVWYOMVRR-WQRHYEAKSA-N
MW341.32 g/mol
LogP2.52
Rot. Bonds4

About N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 5400900) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-nitrophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID5400900
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC NameN-[(Z)-1-(4-nitrophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESC/C(=N/NC(=O)c1ccc2c(c1)OCCO2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15N3O5/c1-11(12-2-5-14(6-3-12)20(22)23)18-19-17(21)13-4-7-15-16(10-13)25-9-8-24-15/h2-7,10H,8-9H2,1H3,(H,19,21)/b18-11-
InChIKeyOMALIOVWYOMVRR-WQRHYEAKSA-N
XLogP2.52
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

N'-[(1Z)-1-(3-nitrophenyl)ethylidene]-1,3-benzodioxole-5-carbohydrazide
CID 5391614
(Z)-N'-((3E,5E)-6-phenylhexa-3,5-dien-2-ylidene)-2,3-dihydrobenzo[b][1,4]dioxine-6-carbohydrazide
CID 5920278
N-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6883246
N'-[(1E)-1-phenylethylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9616584
3-nitro-N'-{3-methoxy-4-[(4-methylbenzyl)oxy]benzylidene}benzohydrazide
CID 6872816
N'-(1-methyl-3-phenyl-2-propenylidene)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9725757
3,4,5-Trimethoxy-N'-(3-nitrobenzylidene)benzohydrazide
CID 6861410
4-ethoxy-N'-{2-nitrobenzylidene}benzohydrazide
CID 5332371
N'-[4-(benzyloxy)-3-methoxybenzylidene]-3-nitrobenzohydrazide
CID 5339707
N'-[(E)-(2-nitrophenyl)methylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 6883046
N'-(3,4-dimethoxybenzylidene)-3-nitrobenzohydrazide
CID 6894837
N'-{3-nitrobenzylidene}-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9564883

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 5400900) is N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is C/C(=N/NC(=O)c1ccc2c(c1)OCCO2)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is OMALIOVWYOMVRR-WQRHYEAKSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-11(12-2-5-14(6-3-12)20(22)23)18-19-17(21)13-4-7-15-16(10-13)25-9-8-24-15/h2-7,10H,8-9H2,1H3,(H,19,21)/b18-11-.
What are the key properties of N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 341.32 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 5400900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).