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

C15H10BrClN2O4 — CID 135533655

IUPACN-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C/c1cc(Br)cc(Cl)c1O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H10BrClN2O4/c16-10-3-9(14(20)11(17)5-10)6-18-19-15(21)8-1-2-12-13(4-8)23-7-22-12/h1-6,20H,7H2,(H,19,21)/b18-6+
InChIKeyKPGWLYWSQHXTJI-NGYBGAFCSA-N
MW397.61 g/mol
LogP3.30
Rot. Bonds3

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

N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 135533655) has the molecular formula C15H10BrClN2O4 and a molecular weight of 397.61 g/mol. Its IUPAC name is N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID135533655
Molecular FormulaC15H10BrClN2O4
Molecular Weight397.61 g/mol
Exact Mass395.95
IUPAC NameN-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C/c1cc(Br)cc(Cl)c1O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H10BrClN2O4/c16-10-3-9(14(20)11(17)5-10)6-18-19-15(21)8-1-2-12-13(4-8)23-7-22-12/h1-6,20H,7H2,(H,19,21)/b18-6+
InChIKeyKPGWLYWSQHXTJI-NGYBGAFCSA-N
XLogP3.30
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.61
LogP ≤ 53.30
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'}

Analyze N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 135533655) is N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is O=C(N/N=C/c1cc(Br)cc(Cl)c1O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KPGWLYWSQHXTJI-NGYBGAFCSA-N. The full InChI is InChI=1S/C15H10BrClN2O4/c16-10-3-9(14(20)11(17)5-10)6-18-19-15(21)8-1-2-12-13(4-8)23-7-22-12/h1-6,20H,7H2,(H,19,21)/b18-6+.
What are the key properties of N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 397.61 g/mol, XLogP of 3.30, 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-3-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 135533655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).