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

C17H15N3O7 — CID 3864208

IUPACN-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cc(C=NNC(=O)C2COc3ccccc3O2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H15N3O7/c1-25-14-7-10(6-11(16(14)21)20(23)24)8-18-19-17(22)15-9-26-12-4-2-3-5-13(12)27-15/h2-8,15,21H,9H2,1H3,(H,19,22)
InChIKeyUZMLDJHHBYATEL-UHFFFAOYSA-N
MW373.32 g/mol
LogP1.60
Rot. Bonds5

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

N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3864208) has the molecular formula C17H15N3O7 and a molecular weight of 373.32 g/mol. Its IUPAC name is N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID3864208
Molecular FormulaC17H15N3O7
Molecular Weight373.32 g/mol
Exact Mass373.09
IUPAC NameN-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cc(C=NNC(=O)C2COc3ccccc3O2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H15N3O7/c1-25-14-7-10(6-11(16(14)21)20(23)24)8-18-19-17(22)15-9-26-12-4-2-3-5-13(12)27-15/h2-8,15,21H,9H2,1H3,(H,19,22)
InChIKeyUZMLDJHHBYATEL-UHFFFAOYSA-N
XLogP1.60
TPSA132.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(3R)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135851954
N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135779769
(3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135688087
[4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate
CID 3471004
N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4010596
(3S)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136850014
(3R)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136850013
2-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate
CID 7241873
(3R)-N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135851669
(3R)-6-tert-butyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135682741
(3R)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5400940
N-[(E)-(2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5331404

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3864208) is N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1cc(C=NNC(=O)C2COc3ccccc3O2)cc([N+](=O)[O-])c1O.
What is the InChIKey of N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is UZMLDJHHBYATEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O7/c1-25-14-7-10(6-11(16(14)21)20(23)24)8-18-19-17(22)15-9-26-12-4-2-3-5-13(12)27-15/h2-8,15,21H,9H2,1H3,(H,19,22).
What are the key properties of N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 373.32 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3864208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).