3-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide

C15H11Br3N2O3 — CID 136865713

IUPAC3-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2cccc(Br)c2)c(Br)c(Br)c1O
InChIInChI=1S/C15H11Br3N2O3/c1-23-11-6-9(12(17)13(18)14(11)21)7-19-20-15(22)8-3-2-4-10(16)5-8/h2-7,21H,1H3,(H,20,22)/b19-7-
InChIKeyLTAXYOACSVKRRF-GXHLCREISA-N
MW506.98 g/mol
LogP4.45
Rot. Bonds4

About 3-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide

3-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide (PubChem CID 136865713) has the molecular formula C15H11Br3N2O3 and a molecular weight of 506.98 g/mol. Its IUPAC name is 3-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
PubChem CID136865713
Molecular FormulaC15H11Br3N2O3
Molecular Weight506.98 g/mol
Exact Mass503.83
IUPAC Name3-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2cccc(Br)c2)c(Br)c(Br)c1O
InChIInChI=1S/C15H11Br3N2O3/c1-23-11-6-9(12(17)13(18)14(11)21)7-19-20-15(22)8-3-2-4-10(16)5-8/h2-7,21H,1H3,(H,20,22)/b19-7-
InChIKeyLTAXYOACSVKRRF-GXHLCREISA-N
XLogP4.45
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.98
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-bromo-N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135579634
N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-iodo-3-methoxybenzamide
CID 3295001
3-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]benzamide
CID 1245790
3-bromo-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 5334858
2-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 135922466
methyl N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 2274594
N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 1362157
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136912832
3-bromo-N-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3871550
3-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]benzamide
CID 137149844
3-bromo-N-[(3-iodo-4-methoxyphenyl)methylideneamino]benzamide
CID 71951596
[4-bromo-2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6000864

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 3-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide (CID 136865713) is 3-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide is COc1cc(/C=N\NC(=O)c2cccc(Br)c2)c(Br)c(Br)c1O.
What is the InChIKey of 3-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is LTAXYOACSVKRRF-GXHLCREISA-N. The full InChI is InChI=1S/C15H11Br3N2O3/c1-23-11-6-9(12(17)13(18)14(11)21)7-19-20-15(22)8-3-2-4-10(16)5-8/h2-7,21H,1H3,(H,20,22)/b19-7-.
What are the key properties of 3-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
3-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 506.98 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 136865713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).