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

C17H15BrN2O3 — CID 1120113

IUPAC5-bromo-2-hydroxy-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
SMILESC=CCc1cccc(C=NNC(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C17H15BrN2O3/c1-2-4-11-5-3-6-12(16(11)22)10-19-20-17(23)14-9-13(18)7-8-15(14)21/h2-3,5-10,21-22H,1,4H2,(H,20,23)
InChIKeyFLKXUOVIAWGILK-UHFFFAOYSA-N
MW375.22 g/mol
LogP3.35
Rot. Bonds5

About 5-bromo-2-hydroxy-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide

5-bromo-2-hydroxy-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide (PubChem CID 1120113) has the molecular formula C17H15BrN2O3 and a molecular weight of 375.22 g/mol. Its IUPAC name is 5-bromo-2-hydroxy-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name5-bromo-2-hydroxy-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
PubChem CID1120113
Molecular FormulaC17H15BrN2O3
Molecular Weight375.22 g/mol
Exact Mass374.03
IUPAC Name5-bromo-2-hydroxy-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
SMILESC=CCc1cccc(C=NNC(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C17H15BrN2O3/c1-2-4-11-5-3-6-12(16(11)22)10-19-20-17(23)14-9-13(18)7-8-15(14)21/h2-3,5-10,21-22H,1,4H2,(H,20,23)
InChIKeyFLKXUOVIAWGILK-UHFFFAOYSA-N
XLogP3.35
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

3,5-dibromo-2-hydroxy-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 2180490
2-hydroxy-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 135715804
N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]naphthalene-1-carboxamide
CID 136663063
N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-methoxybenzamide
CID 5056113
N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-methoxybenzamide
CID 135472749
5-bromo-N-[(2-fluorophenyl)methylideneamino]-2-hydroxybenzamide
CID 762173
4-bromo-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135514316
4-bromo-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 600326
5-bromo-N-[(2,6-dichlorophenyl)methylideneamino]-2-hydroxybenzamide
CID 2246619
N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitrobenzamide
CID 136663059
3-benzamido-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 135957409
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-chloro-2-hydroxybenzamide
CID 135615369

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hydroxy-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide?
The IUPAC name of 5-bromo-2-hydroxy-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide (CID 1120113) is 5-bromo-2-hydroxy-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 5-bromo-2-hydroxy-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide?
The canonical SMILES for 5-bromo-2-hydroxy-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide is C=CCc1cccc(C=NNC(=O)c2cc(Br)ccc2O)c1O.
What is the InChIKey of 5-bromo-2-hydroxy-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide?
The InChIKey is FLKXUOVIAWGILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O3/c1-2-4-11-5-3-6-12(16(11)22)10-19-20-17(23)14-9-13(18)7-8-15(14)21/h2-3,5-10,21-22H,1,4H2,(H,20,23).
What are the key properties of 5-bromo-2-hydroxy-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide?
5-bromo-2-hydroxy-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide has a molecular weight of 375.22 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hydroxy-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 1120113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).