(5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione

C19H20BrN3O2 — CID 126236759

IUPAC(5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione
SMILESCCCN1C(=O)N/C(=C/c2cc(C)n(-c3ccccc3Br)c2C)C1=O
InChIInChI=1S/C19H20BrN3O2/c1-4-9-22-18(24)16(21-19(22)25)11-14-10-12(2)23(13(14)3)17-8-6-5-7-15(17)20/h5-8,10-11H,4,9H2,1-3H3,(H,21,25)/b16-11+
InChIKeyZLWZSTHNQSYSTL-LFIBNONCSA-N
MW402.29 g/mol
LogP4.16
Rot. Bonds4

About (5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione

(5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione (PubChem CID 126236759) has the molecular formula C19H20BrN3O2 and a molecular weight of 402.29 g/mol. Its IUPAC name is (5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione
PubChem CID126236759
Molecular FormulaC19H20BrN3O2
Molecular Weight402.29 g/mol
Exact Mass401.07
IUPAC Name(5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione
SMILESCCCN1C(=O)N/C(=C/c2cc(C)n(-c3ccccc3Br)c2C)C1=O
InChIInChI=1S/C19H20BrN3O2/c1-4-9-22-18(24)16(21-19(22)25)11-14-10-12(2)23(13(14)3)17-8-6-5-7-15(17)20/h5-8,10-11H,4,9H2,1-3H3,(H,21,25)/b16-11+
InChIKeyZLWZSTHNQSYSTL-LFIBNONCSA-N
XLogP4.16
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126245593
2-[(4E)-4-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126103476
(5Z)-3-benzyl-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 25250588
methyl 5-[[4-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3986397
5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 1006561
4-[3-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 126236338
5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 1279089
5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126006291
5-[(2-bromophenyl)methylidene]-3-butylimidazolidine-2,4-dione
CID 54398318
(5E)-5-[(2-bromophenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 126233258
(5E)-3-benzyl-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126242847
(5E)-5-[[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione
CID 126251074

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione (CID 126236759) is (5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione is CCCN1C(=O)N/C(=C/c2cc(C)n(-c3ccccc3Br)c2C)C1=O.
What is the InChIKey of (5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione?
The InChIKey is ZLWZSTHNQSYSTL-LFIBNONCSA-N. The full InChI is InChI=1S/C19H20BrN3O2/c1-4-9-22-18(24)16(21-19(22)25)11-14-10-12(2)23(13(14)3)17-8-6-5-7-15(17)20/h5-8,10-11H,4,9H2,1-3H3,(H,21,25)/b16-11+.
What are the key properties of (5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione?
(5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione has a molecular weight of 402.29 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione is sourced from PubChem (CID 126236759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).