(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione

C19H18N4O4 — CID 126132044

IUPAC(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
SMILESC=CCN1C(=O)N/C(=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)C1=O
InChIInChI=1S/C19H18N4O4/c1-4-8-21-18(24)17(20-19(21)25)10-14-9-12(2)22(13(14)3)15-6-5-7-16(11-15)23(26)27/h4-7,9-11H,1,8H2,2-3H3,(H,20,25)/b17-10+
InChIKeyASHSGLLYCVXZTJ-LICLKQGHSA-N
MW366.38 g/mol
LogP3.08
Rot. Bonds5

About (5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione

(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione (PubChem CID 126132044) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is (5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
PubChem CID126132044
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
SMILESC=CCN1C(=O)N/C(=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)C1=O
InChIInChI=1S/C19H18N4O4/c1-4-8-21-18(24)17(20-19(21)25)10-14-9-12(2)22(13(14)3)15-6-5-7-16(11-15)23(26)27/h4-7,9-11H,1,8H2,2-3H3,(H,20,25)/b17-10+
InChIKeyASHSGLLYCVXZTJ-LICLKQGHSA-N
XLogP3.08
TPSA97.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[3-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1006371
(5E)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126139590
(5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126131187
(5E)-5-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126137900
(5Z)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 1364131
5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 3121528
(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73254345
(5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126141836
2-[(4Z)-4-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126107540
(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126245593
(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
CID 126236767
(5Z)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1109660

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione (CID 126132044) is (5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione is C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)C1=O.
What is the InChIKey of (5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
The InChIKey is ASHSGLLYCVXZTJ-LICLKQGHSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-4-8-21-18(24)17(20-19(21)25)10-14-9-12(2)22(13(14)3)15-6-5-7-16(11-15)23(26)27/h4-7,9-11H,1,8H2,2-3H3,(H,20,25)/b17-10+.
What are the key properties of (5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione has a molecular weight of 366.38 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione is sourced from PubChem (CID 126132044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).