5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C16H14N2O6 — CID 155807582

IUPAC5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(C(=O)/C=C/c2ccc3c(c2)OCO3)C(=O)N(C)C1=O
InChIInChI=1S/C16H14N2O6/c1-17-14(20)13(15(21)18(2)16(17)22)10(19)5-3-9-4-6-11-12(7-9)24-8-23-11/h3-7,13H,8H2,1-2H3/b5-3+
InChIKeyFHELULSSDQKZNR-HWKANZROSA-N
MW330.30 g/mol
LogP0.66
Rot. Bonds3

About 5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 155807582) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is 5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID155807582
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(C(=O)/C=C/c2ccc3c(c2)OCO3)C(=O)N(C)C1=O
InChIInChI=1S/C16H14N2O6/c1-17-14(20)13(15(21)18(2)16(17)22)10(19)5-3-9-4-6-11-12(7-9)24-8-23-11/h3-7,13H,8H2,1-2H3/b5-3+
InChIKeyFHELULSSDQKZNR-HWKANZROSA-N
XLogP0.66
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
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CID 29056887
1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(2,2-dimethylpropanoyl)imidazolidin-2-one
CID 162646610
1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
CID 747975
5-(1,3-benzodioxol-5-yl)-N,N-dimethylpenta-2,4-dienamide
CID 3065846
(E)-3-(1,3-benzodioxol-5-yl)-N-cycloheptyl-N-methylprop-2-enamide
CID 51287153
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid
CID 175378498
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide
CID 32915720
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one
CID 6433760

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 155807582) is 5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(C(=O)/C=C/c2ccc3c(c2)OCO3)C(=O)N(C)C1=O.
What is the InChIKey of 5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is FHELULSSDQKZNR-HWKANZROSA-N. The full InChI is InChI=1S/C16H14N2O6/c1-17-14(20)13(15(21)18(2)16(17)22)10(19)5-3-9-4-6-11-12(7-9)24-8-23-11/h3-7,13H,8H2,1-2H3/b5-3+.
What are the key properties of 5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 330.30 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 155807582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).