N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-6-nitro-1,3-benzodioxole-5-carboxamide

C23H27N3O6 — CID 135779789

IUPACN-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-6-nitro-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(C)c1cc(/C=N/NC(=O)c2cc3c(cc2[N+](=O)[O-])OCO3)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H27N3O6/c1-22(2,3)15-7-13(8-16(20(15)27)23(4,5)6)11-24-25-21(28)14-9-18-19(32-12-31-18)10-17(14)26(29)30/h7-11,27H,12H2,1-6H3,(H,25,28)/b24-11+
InChIKeyXEYZVZBNMMRXSN-BHGWPJFGSA-N
MW441.48 g/mol
LogP4.39
Rot. Bonds4

About N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-6-nitro-1,3-benzodioxole-5-carboxamide

N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-6-nitro-1,3-benzodioxole-5-carboxamide (PubChem CID 135779789) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-6-nitro-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-6-nitro-1,3-benzodioxole-5-carboxamide
PubChem CID135779789
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC NameN-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-6-nitro-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(C)c1cc(/C=N/NC(=O)c2cc3c(cc2[N+](=O)[O-])OCO3)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H27N3O6/c1-22(2,3)15-7-13(8-16(20(15)27)23(4,5)6)11-24-25-21(28)14-9-18-19(32-12-31-18)10-17(14)26(29)30/h7-11,27H,12H2,1-6H3,(H,25,28)/b24-11+
InChIKeyXEYZVZBNMMRXSN-BHGWPJFGSA-N
XLogP4.39
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N'-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1,3-benzodioxole-5-carbohydrazide
CID 135426215
3-(3,4-dihydroxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyleneamino]propionamide
CID 56642883
N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide
CID 118715801
Benzo[1,3]dioxole-5-carboxylic acid (6-nitro-benzo[1,3]dioxol-5-ylmethylene)-hydrazide
CID 6900605
N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide
CID 118715790
N-[(E)-benzylideneamino]-6-nitro-1,3-benzodioxole-5-carboxamide
CID 44431301
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-nitrobenzamide
CID 135715904
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6861392
4-fluoro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 2588487
2-fluoro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 2593267
3-fluoro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 3704654
4-fluoro-N'-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylidene]benzohydrazide
CID 5694552

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-6-nitro-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-6-nitro-1,3-benzodioxole-5-carboxamide (CID 135779789) is N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-6-nitro-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-6-nitro-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-6-nitro-1,3-benzodioxole-5-carboxamide is CC(C)(C)c1cc(/C=N/NC(=O)c2cc3c(cc2[N+](=O)[O-])OCO3)cc(C(C)(C)C)c1O.
What is the InChIKey of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-6-nitro-1,3-benzodioxole-5-carboxamide?
The InChIKey is XEYZVZBNMMRXSN-BHGWPJFGSA-N. The full InChI is InChI=1S/C23H27N3O6/c1-22(2,3)15-7-13(8-16(20(15)27)23(4,5)6)11-24-25-21(28)14-9-18-19(32-12-31-18)10-17(14)26(29)30/h7-11,27H,12H2,1-6H3,(H,25,28)/b24-11+.
What are the key properties of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-6-nitro-1,3-benzodioxole-5-carboxamide?
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-6-nitro-1,3-benzodioxole-5-carboxamide has a molecular weight of 441.48 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-6-nitro-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 135779789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).