N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C16H12Br2N2O4 — CID 136773628

IUPACN-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(N/N=C\c1cc(Br)c(O)c(Br)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H12Br2N2O4/c17-11-5-9(6-12(18)15(11)21)8-19-20-16(22)10-1-2-13-14(7-10)24-4-3-23-13/h1-2,5-8,21H,3-4H2,(H,20,22)/b19-8-
InChIKeyUMKNPNBSLAMVPB-UWVJOHFNSA-N
MW456.09 g/mol
LogP3.45
Rot. Bonds3

About N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 136773628) has the molecular formula C16H12Br2N2O4 and a molecular weight of 456.09 g/mol. Its IUPAC name is N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID136773628
Molecular FormulaC16H12Br2N2O4
Molecular Weight456.09 g/mol
Exact Mass453.92
IUPAC NameN-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(N/N=C\c1cc(Br)c(O)c(Br)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H12Br2N2O4/c17-11-5-9(6-12(18)15(11)21)8-19-20-16(22)10-1-2-13-14(7-10)24-4-3-23-13/h1-2,5-8,21H,3-4H2,(H,20,22)/b19-8-
InChIKeyUMKNPNBSLAMVPB-UWVJOHFNSA-N
XLogP3.45
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.09
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135479500
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135420141
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-[(3-bromo-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3943959
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 137168023
N-[(E)-(4-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 171978503
4-amino-N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]benzamide
CID 136789352
N-[(Z)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6278951
N-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135550898
N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 136758877
4-bromo-N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-methylbenzamide
CID 145487242
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide
CID 2306297

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 136773628) is N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(N/N=C\c1cc(Br)c(O)c(Br)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is UMKNPNBSLAMVPB-UWVJOHFNSA-N. The full InChI is InChI=1S/C16H12Br2N2O4/c17-11-5-9(6-12(18)15(11)21)8-19-20-16(22)10-1-2-13-14(7-10)24-4-3-23-13/h1-2,5-8,21H,3-4H2,(H,20,22)/b19-8-.
What are the key properties of N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 456.09 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 136773628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).