N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

C16H13BrN2O4 — CID 135426212

IUPACN-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(Br)cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c1O
InChIInChI=1S/C16H13BrN2O4/c1-9-4-12(17)5-11(15(9)20)7-18-19-16(21)10-2-3-13-14(6-10)23-8-22-13/h2-7,20H,8H2,1H3,(H,19,21)/b18-7+
InChIKeyDSSUCSQCZHQPHY-CNHKJKLMSA-N
MW377.19 g/mol
LogP2.96
Rot. Bonds3

About N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 135426212) has the molecular formula C16H13BrN2O4 and a molecular weight of 377.19 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID135426212
Molecular FormulaC16H13BrN2O4
Molecular Weight377.19 g/mol
Exact Mass376.01
IUPAC NameN-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(Br)cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c1O
InChIInChI=1S/C16H13BrN2O4/c1-9-4-12(17)5-11(15(9)20)7-18-19-16(21)10-2-3-13-14(6-10)23-8-22-13/h2-7,20H,8H2,1H3,(H,19,21)/b18-7+
InChIKeyDSSUCSQCZHQPHY-CNHKJKLMSA-N
XLogP2.96
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 135426212) is N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is Cc1cc(Br)cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c1O.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is DSSUCSQCZHQPHY-CNHKJKLMSA-N. The full InChI is InChI=1S/C16H13BrN2O4/c1-9-4-12(17)5-11(15(9)20)7-18-19-16(21)10-2-3-13-14(6-10)23-8-22-13/h2-7,20H,8H2,1H3,(H,19,21)/b18-7+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 377.19 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 135426212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).