2-bromo-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide

C17H15BrN2O2 — CID 135459073

IUPAC2-bromo-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
SMILESC=CCc1cccc(/C=N/NC(=O)c2ccccc2Br)c1O
InChIInChI=1S/C17H15BrN2O2/c1-2-6-12-7-5-8-13(16(12)21)11-19-20-17(22)14-9-3-4-10-15(14)18/h2-5,7-11,21H,1,6H2,(H,20,22)/b19-11+
InChIKeyMXWCDSAVLYRSGT-YBFXNURJSA-N
MW359.22 g/mol
LogP3.65
Rot. Bonds5

About 2-bromo-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide

2-bromo-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide (PubChem CID 135459073) has the molecular formula C17H15BrN2O2 and a molecular weight of 359.22 g/mol. Its IUPAC name is 2-bromo-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
PubChem CID135459073
Molecular FormulaC17H15BrN2O2
Molecular Weight359.22 g/mol
Exact Mass358.03
IUPAC Name2-bromo-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
SMILESC=CCc1cccc(/C=N/NC(=O)c2ccccc2Br)c1O
InChIInChI=1S/C17H15BrN2O2/c1-2-6-12-7-5-8-13(16(12)21)11-19-20-17(22)14-9-3-4-10-15(14)18/h2-5,7-11,21H,1,6H2,(H,20,22)/b19-11+
InChIKeyMXWCDSAVLYRSGT-YBFXNURJSA-N
XLogP3.65
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 2-bromo-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide (CID 135459073) is 2-bromo-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide is C=CCc1cccc(/C=N/NC(=O)c2ccccc2Br)c1O.
What is the InChIKey of 2-bromo-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide?
The InChIKey is MXWCDSAVLYRSGT-YBFXNURJSA-N. The full InChI is InChI=1S/C17H15BrN2O2/c1-2-6-12-7-5-8-13(16(12)21)11-19-20-17(22)14-9-3-4-10-15(14)18/h2-5,7-11,21H,1,6H2,(H,20,22)/b19-11+.
What are the key properties of 2-bromo-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide?
2-bromo-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide has a molecular weight of 359.22 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 135459073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).