N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide

C18H15Br2N3O3 — CID 135403109

IUPACN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide
SMILESO=C(N/N=C/c1cc(Br)cc(Br)c1O)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C18H15Br2N3O3/c19-13-7-12(17(25)15(20)9-13)10-21-22-18(26)11-3-1-4-14(8-11)23-6-2-5-16(23)24/h1,3-4,7-10,25H,2,5-6H2,(H,22,26)/b21-10+
InChIKeyZKTMNHHMFOBHAJ-UFFVCSGVSA-N
MW481.14 g/mol
LogP3.81
Rot. Bonds4

About N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide

N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 135403109) has the molecular formula C18H15Br2N3O3 and a molecular weight of 481.14 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide
PubChem CID135403109
Molecular FormulaC18H15Br2N3O3
Molecular Weight481.14 g/mol
Exact Mass478.95
IUPAC NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide
SMILESO=C(N/N=C/c1cc(Br)cc(Br)c1O)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C18H15Br2N3O3/c19-13-7-12(17(25)15(20)9-13)10-21-22-18(26)11-3-1-4-14(8-11)23-6-2-5-16(23)24/h1,3-4,7-10,25H,2,5-6H2,(H,22,26)/b21-10+
InChIKeyZKTMNHHMFOBHAJ-UFFVCSGVSA-N
XLogP3.81
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.14
LogP ≤ 53.81
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(5-bromo-2-hydroxybenzylidene)-3-(2-oxo-1-pyrrolidinyl)benzohydrazide
CID 135401367
N'1-(3,5-dibromo-2-hydroxybenzylidene)-4-(dimethylamino)benzene-1-carbohydrazide
CID 135520577
4-acetamido-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 135460498
N-(4-{[2-(3,5-dibromo-2-hydroxybenzylidene)hydrazino]carbonyl}phenyl)-2-methylpropanamide
CID 135460589
(E)-3-(2-(3,5-Dibromo-2-hydroxybenzylidene)hydrazinyl)benzoic acid
CID 135516998
N'-(3,5-dibromo-2-hydroxybenzylidene)-4-[(4-methylphenyl)amino]butanohydrazide
CID 135478331
4-acetamido-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 135559957
5-bromo-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 135515724
N'-[(E)-(5-bromo-2-hydroxyphenyl)methylidene]-4-(dimethylamino)benzohydrazide
CID 135615018
5-Bromo-N'-(4-(diethylamino)benzylidene)-2-hydroxybenzohydrazide
CID 9597673
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(dimethylamino)benzamide
CID 135854180
3,5-Dibromo-N'-((1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methylene)-2-hydroxybenzohydrazide
CID 9571390

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide (CID 135403109) is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide is O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1cccc(N2CCCC2=O)c1.
What is the InChIKey of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide?
The InChIKey is ZKTMNHHMFOBHAJ-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H15Br2N3O3/c19-13-7-12(17(25)15(20)9-13)10-21-22-18(26)11-3-1-4-14(8-11)23-6-2-5-16(23)24/h1,3-4,7-10,25H,2,5-6H2,(H,22,26)/b21-10+.
What are the key properties of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide?
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 481.14 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 135403109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).