(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

C13H13N3O3 — CID 880049

IUPAC(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)/C(=C/c2cccn2C)C1=O
InChIInChI=1S/C13H13N3O3/c1-3-6-16-12(18)10(11(17)14-13(16)19)8-9-5-4-7-15(9)2/h3-5,7-8H,1,6H2,2H3,(H,14,17,19)/b10-8-
InChIKeyQIUXKGAQDNVCKQ-NTMALXAHSA-N
MW259.26 g/mol
LogP0.67
Rot. Bonds3

About (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 880049) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID880049
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)/C(=C/c2cccn2C)C1=O
InChIInChI=1S/C13H13N3O3/c1-3-6-16-12(18)10(11(17)14-13(16)19)8-9-5-4-7-15(9)2/h3-5,7-8H,1,6H2,2H3,(H,14,17,19)/b10-8-
InChIKeyQIUXKGAQDNVCKQ-NTMALXAHSA-N
XLogP0.67
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Barbituric acid, 5-((2-pyridyl)methylene)-2-thio-
CID 2803132
5-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]-1-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 876371
(5Z)-1-[(4-fluorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 917055
5-[(2,5-Dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2889521
5-{[2,5-dimethyl-1-(pyridin-4-yl)-1H-pyrrol-3-yl]methylidene}pyrimidine-2,4,6(1H,3H,5H)-trione
CID 2910078
1,3-dimethyl-5-(pyridin-3-ylmethylene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 3679605
2-(piperidinocarbonyl)-3-(1H-pyrrol-2-yl)acrylonitrile
CID 5713426
(5E)-1-benzyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1916319
(5Z)-5-(pyridin-4-ylmethylidene)imidazolidine-2,4-dione
CID 5916342
1-benzyl-5-[(1-methyl-1H-pyrrol-2-yl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 919550
(5Z)-1-[(4-fluorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 946987
5-[(1-tert-butyl-1H-pyrrol-2-yl)methylene]-1-(4-methylphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2175015

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 880049) is (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCN1C(=O)NC(=O)/C(=C/c2cccn2C)C1=O.
What is the InChIKey of (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is QIUXKGAQDNVCKQ-NTMALXAHSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-3-6-16-12(18)10(11(17)14-13(16)19)8-9-5-4-7-15(9)2/h3-5,7-8H,1,6H2,2H3,(H,14,17,19)/b10-8-.
What are the key properties of (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 259.26 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 880049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).