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

C16H12BrN3O6 — CID 135751932

IUPACN-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H12BrN3O6/c17-12-7-11(20(23)24)5-10(15(12)21)8-18-19-16(22)9-1-2-13-14(6-9)26-4-3-25-13/h1-2,5-8,21H,3-4H2,(H,19,22)/b18-8+
InChIKeyGERUJURCLPPUNU-QGMBQPNBSA-N
MW422.19 g/mol
LogP2.60
Rot. Bonds4

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

N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 135751932) has the molecular formula C16H12BrN3O6 and a molecular weight of 422.19 g/mol. Its IUPAC name is N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID135751932
Molecular FormulaC16H12BrN3O6
Molecular Weight422.19 g/mol
Exact Mass420.99
IUPAC NameN-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H12BrN3O6/c17-12-7-11(20(23)24)5-10(15(12)21)8-18-19-16(22)9-1-2-13-14(6-9)26-4-3-25-13/h1-2,5-8,21H,3-4H2,(H,19,22)/b18-8+
InChIKeyGERUJURCLPPUNU-QGMBQPNBSA-N
XLogP2.60
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.19
LogP ≤ 52.60
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-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6883246
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
(4-Methoxy-phenyl)-acetic acid (3-bromo-2-hydroxy-5-nitro-benzylidene)-hydrazide
CID 135529651
N'-(3-Bromo-4-hydroxy-5-methoxybenzylidene)-3-nitrobenzohydrazide
CID 135615579
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 137631437
2-Methoxy-4-(2-(3-nitrobenzoyl)carbohydrazonoyl)phenyl 3-bromobenzoate
CID 9677532
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3095819
2-bromo-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]benzohydrazide
CID 135579351
N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 125887956
N-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 125893238

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 135751932) is N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is GERUJURCLPPUNU-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H12BrN3O6/c17-12-7-11(20(23)24)5-10(15(12)21)8-18-19-16(22)9-1-2-13-14(6-9)26-4-3-25-13/h1-2,5-8,21H,3-4H2,(H,19,22)/b18-8+.
What are the key properties of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 422.19 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 135751932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).