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

C17H15N3O6 — CID 6883350

IUPACN-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O6/c1-24-14-4-2-11(8-13(14)20(22)23)10-18-19-17(21)12-3-5-15-16(9-12)26-7-6-25-15/h2-5,8-10H,6-7H2,1H3,(H,19,21)/b18-10+
InChIKeyZAYLTSOSIHZRIT-VCHYOVAHSA-N
MW357.32 g/mol
LogP2.14
Rot. Bonds5

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

N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 6883350) has the molecular formula C17H15N3O6 and a molecular weight of 357.32 g/mol. Its IUPAC name is N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID6883350
Molecular FormulaC17H15N3O6
Molecular Weight357.32 g/mol
Exact Mass357.10
IUPAC NameN-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O6/c1-24-14-4-2-11(8-13(14)20(22)23)10-18-19-17(21)12-3-5-15-16(9-12)26-7-6-25-15/h2-5,8-10H,6-7H2,1H3,(H,19,21)/b18-10+
InChIKeyZAYLTSOSIHZRIT-VCHYOVAHSA-N
XLogP2.14
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'-(4-Hydroxy-3-methoxybenzylidene)-3-nitrobenzohydrazide
CID 86261405
(Z)-N'-(1-(4-nitrophenyl)ethylidene)-2,3-dihydrobenzo[b][1,4]dioxine-6-carbohydrazide
CID 5400900
N-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6883246
(E)-N'-(4-hydroxy-3-methoxy-2-nitrobenzylidene)-2,3-dihydrobenzo[b][1,4]dioxine-6-carbohydrazide
CID 135683907
[2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 6872491
3-nitro-N'-{3-methoxy-4-[(4-methylbenzyl)oxy]benzylidene}benzohydrazide
CID 6872816
[2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6872854
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'-(3-hydroxy-4-methoxybenzylidene)-3-nitrobenzohydrazide
CID 6868965
N'-[(E)-(2-nitrophenyl)methylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 6883046

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 6883350) is N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is COc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is ZAYLTSOSIHZRIT-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H15N3O6/c1-24-14-4-2-11(8-13(14)20(22)23)10-18-19-17(21)12-3-5-15-16(9-12)26-7-6-25-15/h2-5,8-10H,6-7H2,1H3,(H,19,21)/b18-10+.
What are the key properties of N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 357.32 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 6883350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).