N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide

C17H16BrN3O4 — CID 135962710

IUPACN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(N/N=C/c1cc(Br)ccc1O)C1CC(=O)N(Cc2ccco2)C1
InChIInChI=1S/C17H16BrN3O4/c18-13-3-4-15(22)11(6-13)8-19-20-17(24)12-7-16(23)21(9-12)10-14-2-1-5-25-14/h1-6,8,12,22H,7,9-10H2,(H,20,24)/b19-8+
InChIKeyXGOZSOMQEKSQSB-UFWORHAWSA-N
MW406.24 g/mol
LogP2.25
Rot. Bonds5

About N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 135962710) has the molecular formula C17H16BrN3O4 and a molecular weight of 406.24 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID135962710
Molecular FormulaC17H16BrN3O4
Molecular Weight406.24 g/mol
Exact Mass405.03
IUPAC NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(N/N=C/c1cc(Br)ccc1O)C1CC(=O)N(Cc2ccco2)C1
InChIInChI=1S/C17H16BrN3O4/c18-13-3-4-15(22)11(6-13)8-19-20-17(24)12-7-16(23)21(9-12)10-14-2-1-5-25-14/h1-6,8,12,22H,7,9-10H2,(H,20,24)/b19-8+
InChIKeyXGOZSOMQEKSQSB-UFWORHAWSA-N
XLogP2.25
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-(furan-2-ylmethyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 135962711
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 17232929
(3S)-N-(4-bromo-3-methylphenyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 9095963
1-(furan-2-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 47099759
(3R)-1-(furan-2-ylmethyl)-N-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39314628
N-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 42909280
(3R)-N-(4-fluorophenyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 6931900
N-cyclopentyl-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 47100703
1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50873925
N-(3,5-dichlorophenyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 55341921
N'-(5-bromo-2-propan-2-yloxybenzoyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide
CID 17232740
N-(3-acetylphenyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 18077896

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide (CID 135962710) is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide is O=C(N/N=C/c1cc(Br)ccc1O)C1CC(=O)N(Cc2ccco2)C1.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XGOZSOMQEKSQSB-UFWORHAWSA-N. The full InChI is InChI=1S/C17H16BrN3O4/c18-13-3-4-15(22)11(6-13)8-19-20-17(24)12-7-16(23)21(9-12)10-14-2-1-5-25-14/h1-6,8,12,22H,7,9-10H2,(H,20,24)/b19-8+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide?
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 406.24 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 135962710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).