3-bromo-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide

C18H13BrN2O3 — CID 135544439

IUPAC3-bromo-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(O)c2ccccc12)c1ccc(O)c(Br)c1
InChIInChI=1S/C18H13BrN2O3/c19-15-9-11(5-8-17(15)23)18(24)21-20-10-12-6-7-16(22)14-4-2-1-3-13(12)14/h1-10,22-23H,(H,21,24)/b20-10+
InChIKeyWQQVFQKQVBZONS-KEBDBYFISA-N
MW385.22 g/mol
LogP3.78
Rot. Bonds3

About 3-bromo-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide

3-bromo-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide (PubChem CID 135544439) has the molecular formula C18H13BrN2O3 and a molecular weight of 385.22 g/mol. Its IUPAC name is 3-bromo-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide
PubChem CID135544439
Molecular FormulaC18H13BrN2O3
Molecular Weight385.22 g/mol
Exact Mass384.01
IUPAC Name3-bromo-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(O)c2ccccc12)c1ccc(O)c(Br)c1
InChIInChI=1S/C18H13BrN2O3/c19-15-9-11(5-8-17(15)23)18(24)21-20-10-12-6-7-16(22)14-4-2-1-3-13(12)14/h1-10,22-23H,(H,21,24)/b20-10+
InChIKeyWQQVFQKQVBZONS-KEBDBYFISA-N
XLogP3.78
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 53.78
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide?
The IUPAC name of 3-bromo-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide (CID 135544439) is 3-bromo-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-bromo-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide?
The canonical SMILES for 3-bromo-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide is O=C(N/N=C/c1ccc(O)c2ccccc12)c1ccc(O)c(Br)c1.
What is the InChIKey of 3-bromo-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide?
The InChIKey is WQQVFQKQVBZONS-KEBDBYFISA-N. The full InChI is InChI=1S/C18H13BrN2O3/c19-15-9-11(5-8-17(15)23)18(24)21-20-10-12-6-7-16(22)14-4-2-1-3-13(12)14/h1-10,22-23H,(H,21,24)/b20-10+.
What are the key properties of 3-bromo-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide?
3-bromo-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide has a molecular weight of 385.22 g/mol, XLogP of 3.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide is sourced from PubChem (CID 135544439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).