4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate

C17H14N3O7- — CID 5064024

IUPAC4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(C=NNC(=O)c2ccc3c(c2)OCCO3)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C17H15N3O7/c1-25-15-7-10(6-12(16(15)21)20(23)24)9-18-19-17(22)11-2-3-13-14(8-11)27-5-4-26-13/h2-3,6-9,21H,4-5H2,1H3,(H,19,22)/p-1
InChIKeyBBIRYADOQMBFOO-UHFFFAOYSA-M
MW372.31 g/mol
LogP1.21
Rot. Bonds5

About 4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate

4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate (PubChem CID 5064024) has the molecular formula C17H14N3O7- and a molecular weight of 372.31 g/mol. Its IUPAC name is 4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
PubChem CID5064024
Molecular FormulaC17H14N3O7-
Molecular Weight372.31 g/mol
Exact Mass372.08
IUPAC Name4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(C=NNC(=O)c2ccc3c(c2)OCCO3)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C17H15N3O7/c1-25-15-7-10(6-12(16(15)21)20(23)24)9-18-19-17(22)11-2-3-13-14(8-11)27-5-4-26-13/h2-3,6-9,21H,4-5H2,1H3,(H,19,22)/p-1
InChIKeyBBIRYADOQMBFOO-UHFFFAOYSA-M
XLogP1.21
TPSA135.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-[(Z)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 7129870
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135479500
N-[(Z)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6278951
N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 137180690
4-[(Z)-[[6-(hydroxymethyl)pyridine-3-carbonyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 6938592
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3117013
N-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 4988714
N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 110509146
4-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135852510
N-[(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3755684
3,4-dimethoxy-N-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]benzamide
CID 9232627
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 4815919

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate?
The IUPAC name of 4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate (CID 5064024) is 4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate.
What is the SMILES notation for 4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate?
The canonical SMILES for 4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate is COc1cc(C=NNC(=O)c2ccc3c(c2)OCCO3)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate?
The InChIKey is BBIRYADOQMBFOO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15N3O7/c1-25-15-7-10(6-12(16(15)21)20(23)24)9-18-19-17(22)11-2-3-13-14(8-11)27-5-4-26-13/h2-3,6-9,21H,4-5H2,1H3,(H,19,22)/p-1.
What are the key properties of 4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate?
4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate has a molecular weight of 372.31 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 5064024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).