(3R)-1-(4-bromophenyl)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide

C18H14BrCl2N3O2 — CID 126273303

IUPAC(3R)-1-(4-bromophenyl)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(N/N=C\c1c(Cl)cccc1Cl)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1
InChIInChI=1S/C18H14BrCl2N3O2/c19-12-4-6-13(7-5-12)24-10-11(8-17(24)25)18(26)23-22-9-14-15(20)2-1-3-16(14)21/h1-7,9,11H,8,10H2,(H,23,26)/b22-9-/t11-/m1/s1
InChIKeyMALYRJBOTSTBBG-UBENZQOVSA-N
MW455.14 g/mol
LogP4.26
Rot. Bonds4

About (3R)-1-(4-bromophenyl)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide

(3R)-1-(4-bromophenyl)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide (PubChem CID 126273303) has the molecular formula C18H14BrCl2N3O2 and a molecular weight of 455.14 g/mol. Its IUPAC name is (3R)-1-(4-bromophenyl)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(4-bromophenyl)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
PubChem CID126273303
Molecular FormulaC18H14BrCl2N3O2
Molecular Weight455.14 g/mol
Exact Mass452.96
IUPAC Name(3R)-1-(4-bromophenyl)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(N/N=C\c1c(Cl)cccc1Cl)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1
InChIInChI=1S/C18H14BrCl2N3O2/c19-12-4-6-13(7-5-12)24-10-11(8-17(24)25)18(26)23-22-9-14-15(20)2-1-3-16(14)21/h1-7,9,11H,8,10H2,(H,23,26)/b22-9-/t11-/m1/s1
InChIKeyMALYRJBOTSTBBG-UBENZQOVSA-N
XLogP4.26
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.14
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(4-bromophenyl)-N-[(Z)-(2-chlorophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126162846
(3R)-1-(4-bromophenyl)-N-[(Z)-furan-2-ylmethylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126175921
1-(4-bromophenyl)-N-[(4-methoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 2856268
(3R)-1-(4-bromophenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 39869217
(3R)-N-[(E)-(2-chlorophenyl)methylideneamino]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126169970
(3R)-1-(4-bromophenyl)-N-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1366068
(3S)-1-(4-bromophenyl)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126164758
(3S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7299635
(3R)-N-[(Z)-benzylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 5392258
(3R)-N-[(Z)-(2-chlorophenyl)methylideneamino]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126177741
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]cyclopropanecarboxamide
CID 5420026
(3R)-N-[(4-bromophenyl)methylideneamino]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1043471

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-bromophenyl)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(4-bromophenyl)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide (CID 126273303) is (3R)-1-(4-bromophenyl)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(4-bromophenyl)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(4-bromophenyl)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide is O=C(N/N=C\c1c(Cl)cccc1Cl)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1.
What is the InChIKey of (3R)-1-(4-bromophenyl)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is MALYRJBOTSTBBG-UBENZQOVSA-N. The full InChI is InChI=1S/C18H14BrCl2N3O2/c19-12-4-6-13(7-5-12)24-10-11(8-17(24)25)18(26)23-22-9-14-15(20)2-1-3-16(14)21/h1-7,9,11H,8,10H2,(H,23,26)/b22-9-/t11-/m1/s1.
What are the key properties of (3R)-1-(4-bromophenyl)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide?
(3R)-1-(4-bromophenyl)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 455.14 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-bromophenyl)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 126273303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).