(5Z)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione

C19H18N4O6 — CID 126009262

IUPAC(5Z)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
SMILESCOc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C2/C(=O)NC(=O)N(C)C2=O)c1C
InChIInChI=1S/C19H18N4O6/c1-10-7-12(8-14-17(24)20-19(26)21(3)18(14)25)11(2)22(10)15-6-5-13(23(27)28)9-16(15)29-4/h5-9H,1-4H3,(H,20,24,26)/b14-8-
InChIKeyVYDDFYNZHLKHMX-ZSOIEALJSA-N
MW398.38 g/mol
LogP2.10
Rot. Bonds4

About (5Z)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione

(5Z)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione (PubChem CID 126009262) has the molecular formula C19H18N4O6 and a molecular weight of 398.38 g/mol. Its IUPAC name is (5Z)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
PubChem CID126009262
Molecular FormulaC19H18N4O6
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Name(5Z)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
SMILESCOc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C2/C(=O)NC(=O)N(C)C2=O)c1C
InChIInChI=1S/C19H18N4O6/c1-10-7-12(8-14-17(24)20-19(26)21(3)18(14)25)11(2)22(10)15-6-5-13(23(27)28)9-16(15)29-4/h5-9H,1-4H3,(H,20,24,26)/b14-8-
InChIKeyVYDDFYNZHLKHMX-ZSOIEALJSA-N
XLogP2.10
TPSA123.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3338084
(5E)-1-(2,3-dichlorophenyl)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126110826
(5E)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
CID 126246231
(5E)-1-(2,5-dimethylphenyl)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126243761
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126102149
2-methoxy-6-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-nitrophenolate
CID 2258318
(4E)-4-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1323065
(5E)-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126172592
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126227168
(5Z)-5-[[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1329514
(5E)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126246964
(5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 5345595

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione (CID 126009262) is (5Z)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione is COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C2/C(=O)NC(=O)N(C)C2=O)c1C.
What is the InChIKey of (5Z)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione?
The InChIKey is VYDDFYNZHLKHMX-ZSOIEALJSA-N. The full InChI is InChI=1S/C19H18N4O6/c1-10-7-12(8-14-17(24)20-19(26)21(3)18(14)25)11(2)22(10)15-6-5-13(23(27)28)9-16(15)29-4/h5-9H,1-4H3,(H,20,24,26)/b14-8-.
What are the key properties of (5Z)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione has a molecular weight of 398.38 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126009262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).