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

C17H14Br2N2O5 — CID 135550900

IUPACN-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)c(Br)c(Br)c1O
InChIInChI=1S/C17H14Br2N2O5/c1-24-13-7-10(14(18)15(19)16(13)22)8-20-21-17(23)9-2-3-11-12(6-9)26-5-4-25-11/h2-3,6-8,22H,4-5H2,1H3,(H,21,23)/b20-8+
InChIKeyPSPQKTZZGQHGFK-DNTJNYDQSA-N
MW486.12 g/mol
LogP3.46
Rot. Bonds4

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

N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 135550900) has the molecular formula C17H14Br2N2O5 and a molecular weight of 486.12 g/mol. Its IUPAC name is N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID135550900
Molecular FormulaC17H14Br2N2O5
Molecular Weight486.12 g/mol
Exact Mass483.93
IUPAC NameN-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)c(Br)c(Br)c1O
InChIInChI=1S/C17H14Br2N2O5/c1-24-13-7-10(14(18)15(19)16(13)22)8-20-21-17(23)9-2-3-11-12(6-9)26-5-4-25-11/h2-3,6-8,22H,4-5H2,1H3,(H,21,23)/b20-8+
InChIKeyPSPQKTZZGQHGFK-DNTJNYDQSA-N
XLogP3.46
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.12
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 135550900) is N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is COc1cc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)c(Br)c(Br)c1O.
What is the InChIKey of N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is PSPQKTZZGQHGFK-DNTJNYDQSA-N. The full InChI is InChI=1S/C17H14Br2N2O5/c1-24-13-7-10(14(18)15(19)16(13)22)8-20-21-17(23)9-2-3-11-12(6-9)26-5-4-25-11/h2-3,6-8,22H,4-5H2,1H3,(H,21,23)/b20-8+.
What are the key properties of N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 486.12 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 135550900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).