N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C16H13N3O6 — CID 135479471

IUPACN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H13N3O6/c20-13-3-2-12(19(22)23)7-11(13)9-17-18-16(21)10-1-4-14-15(8-10)25-6-5-24-14/h1-4,7-9,20H,5-6H2,(H,18,21)/b17-9+
InChIKeyMAGPIMSORQJBRF-RQZCQDPDSA-N
MW343.30 g/mol
LogP1.84
Rot. Bonds4

About N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 135479471) has the molecular formula C16H13N3O6 and a molecular weight of 343.30 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID135479471
Molecular FormulaC16H13N3O6
Molecular Weight343.30 g/mol
Exact Mass343.08
IUPAC NameN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H13N3O6/c20-13-3-2-12(19(22)23)7-11(13)9-17-18-16(21)10-1-4-14-15(8-10)25-6-5-24-14/h1-4,7-9,20H,5-6H2,(H,18,21)/b17-9+
InChIKeyMAGPIMSORQJBRF-RQZCQDPDSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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
N'-[(E)-(3-hydroxyphenyl)methylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 6883303
(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
N'-(2-Hydroxy-3-methoxybenzylidene)-4-nitrobenzohydrazide
CID 135648354
3,4,5-Trimethoxy-N'-(3-nitrobenzylidene)benzohydrazide
CID 6861410
N'-[4-(benzyloxy)-3-methoxybenzylidene]-3-nitrobenzohydrazide
CID 5339707
N'-(3-hydroxy-4-methoxybenzylidene)-3-nitrobenzohydrazide
CID 6868965

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 135479471) is N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is MAGPIMSORQJBRF-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H13N3O6/c20-13-3-2-12(19(22)23)7-11(13)9-17-18-16(21)10-1-4-14-15(8-10)25-6-5-24-14/h1-4,7-9,20H,5-6H2,(H,18,21)/b17-9+.
What are the key properties of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 343.30 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 135479471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).