4-bromo-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide

C14H11BrN2O4 — CID 137289960

IUPAC4-bromo-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(O)c(O)c1O)c1ccc(Br)cc1
InChIInChI=1S/C14H11BrN2O4/c15-10-4-1-8(2-5-10)14(21)17-16-7-9-3-6-11(18)13(20)12(9)19/h1-7,18-20H,(H,17,21)/b16-7+
InChIKeyKPXZBCSVLVUSML-FRKPEAEDSA-N
MW351.16 g/mol
LogP2.33
Rot. Bonds3

About 4-bromo-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide

4-bromo-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide (PubChem CID 137289960) has the molecular formula C14H11BrN2O4 and a molecular weight of 351.16 g/mol. Its IUPAC name is 4-bromo-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
PubChem CID137289960
Molecular FormulaC14H11BrN2O4
Molecular Weight351.16 g/mol
Exact Mass349.99
IUPAC Name4-bromo-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(O)c(O)c1O)c1ccc(Br)cc1
InChIInChI=1S/C14H11BrN2O4/c15-10-4-1-8(2-5-10)14(21)17-16-7-9-3-6-11(18)13(20)12(9)19/h1-7,18-20H,(H,17,21)/b16-7+
InChIKeyKPXZBCSVLVUSML-FRKPEAEDSA-N
XLogP2.33
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.16
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
CID 135579623
4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
CID 135867733
(E)-4-bromo-N'-(2-hydroxybenzylidene)benzohydrazide
CID 135412162
2,3-Dihydroxybenzylidene-benzohydrazide
CID 336729
4-bromo-N'-[(2,3,4-trihydroxyphenyl)methyl]benzohydrazide
CID 134132191
(E)-N'-(2,3,4-Trihydroxybenzylidene)benzohydrazide
CID 135433444
N'-[(E)-(2,4-dihydroxyphenyl)methylidene]-2-hydroxybenzohydrazide
CID 135459120
2-hydroxy-N-[(E)-(2,3,4-trihydroxyphenyl)methyleneamino]benzamide
CID 135883086
Pandacostat
CID 135928012
4-hydroxy-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
CID 137211259
2-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]acetamide
CID 137283404
4-fluoro-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
CID 137290302

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide (CID 137289960) is 4-bromo-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide is O=C(N/N=C/c1ccc(O)c(O)c1O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide?
The InChIKey is KPXZBCSVLVUSML-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H11BrN2O4/c15-10-4-1-8(2-5-10)14(21)17-16-7-9-3-6-11(18)13(20)12(9)19/h1-7,18-20H,(H,17,21)/b16-7+.
What are the key properties of 4-bromo-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide?
4-bromo-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide has a molecular weight of 351.16 g/mol, XLogP of 2.33, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 137289960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).