5-[2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate

C19H13N3O7-2 — CID 2278798

IUPAC5-[2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
SMILESCc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1
InChIInChI=1S/C19H15N3O7/c1-8-3-10(7-14-15(23)20-19(29)21-16(14)24)9(2)22(8)13-5-11(17(25)26)4-12(6-13)18(27)28/h3-7H,1-2H3,(H,25,26)(H,27,28)(H2,20,21,23,24,29)/p-2
InChIKeyJWOONVORUXINDG-UHFFFAOYSA-L
MW395.33 g/mol
LogP-1.43
Rot. Bonds4

About 5-[2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate

5-[2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 2278798) has the molecular formula C19H13N3O7-2 and a molecular weight of 395.33 g/mol. Its IUPAC name is 5-[2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name5-[2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
PubChem CID2278798
Molecular FormulaC19H13N3O7-2
Molecular Weight395.33 g/mol
Exact Mass395.08
IUPAC Name5-[2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
SMILESCc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1
InChIInChI=1S/C19H15N3O7/c1-8-3-10(7-14-15(23)20-19(29)21-16(14)24)9(2)22(8)13-5-11(17(25)26)4-12(6-13)18(27)28/h3-7H,1-2H3,(H,25,26)(H,27,28)(H2,20,21,23,24,29)/p-2
InChIKeyJWOONVORUXINDG-UHFFFAOYSA-L
XLogP-1.43
TPSA160.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 5-1.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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

5-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126006388
2-[2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 4655346
5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1329426
5-[2,5-dimethyl-3-[(E)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 7326424
methyl 3-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126007209
5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126006010
5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126006291
ethyl 3-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1207476
ethyl 4-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1109676
5-[3-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylic acid
CID 3508017
4-[2,5-dimethyl-3-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 5149947
(3E)-6-chloro-3-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1H-indol-2-one
CID 21370127

Frequently Asked Questions

What is the IUPAC name of 5-[2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate?
The IUPAC name of 5-[2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate (CID 2278798) is 5-[2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for 5-[2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for 5-[2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate is Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1.
What is the InChIKey of 5-[2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate?
The InChIKey is JWOONVORUXINDG-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H15N3O7/c1-8-3-10(7-14-15(23)20-19(29)21-16(14)24)9(2)22(8)13-5-11(17(25)26)4-12(6-13)18(27)28/h3-7H,1-2H3,(H,25,26)(H,27,28)(H2,20,21,23,24,29)/p-2.
What are the key properties of 5-[2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate?
5-[2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 395.33 g/mol, XLogP of -1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 2278798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).