1,3-dimethyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C16H16N2O4 — CID 27112367

IUPAC1,3-dimethyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESC=CCOc1cccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1
InChIInChI=1S/C16H16N2O4/c1-4-8-22-12-7-5-6-11(9-12)10-13-14(19)17(2)16(21)18(3)15(13)20/h4-7,9-10H,1,8H2,2-3H3
InChIKeyFGXZVOONPYPERQ-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.69
Rot. Bonds4

About 1,3-dimethyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 27112367) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID27112367
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name1,3-dimethyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESC=CCOc1cccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1
InChIInChI=1S/C16H16N2O4/c1-4-8-22-12-7-5-6-11(9-12)10-13-14(19)17(2)16(21)18(3)15(13)20/h4-7,9-10H,1,8H2,2-3H3
InChIKeyFGXZVOONPYPERQ-UHFFFAOYSA-N
XLogP1.69
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.69
H-Bond Donors ≤ 50
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

5-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 4031810
5-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 4284559
2-[(3-prop-2-enoxyphenyl)methylidene]indene-1,3-dione
CID 27112634
1,3-dimethyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2285821
(5Z)-3-ethyl-5-[(3-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126335461
(5Z)-5-[(3-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 11010720
2-(4-chlorophenyl)imino-3-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4078949
3-[(4Z)-3-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
CID 50887397
methyl (4Z)-1-(4-methoxyphenyl)-2-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 126004698
methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 94846981
(5E)-5-[(3-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2295863
1-(2-methylprop-1-enyl)-3-prop-2-enoxybenzene
CID 170196705

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 27112367) is 1,3-dimethyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is C=CCOc1cccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1.
What is the InChIKey of 1,3-dimethyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is FGXZVOONPYPERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-4-8-22-12-7-5-6-11(9-12)10-13-14(19)17(2)16(21)18(3)15(13)20/h4-7,9-10H,1,8H2,2-3H3.
What are the key properties of 1,3-dimethyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 300.31 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 27112367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).