1-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

C17H17N3O5 — CID 7887030

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(Cc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C17H17N3O5/c1-3-7-18-15(21)19(8-4-2)17(23)20(16(18)22)10-12-5-6-13-14(9-12)25-11-24-13/h3-6,9H,1-2,7-8,10-11H2
InChIKeyRXYJEOZQEXEQHM-UHFFFAOYSA-N
MW343.34 g/mol
LogP0.32
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

1-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 7887030) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID7887030
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(Cc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C17H17N3O5/c1-3-7-18-15(21)19(8-4-2)17(23)20(16(18)22)10-12-5-6-13-14(9-12)25-11-24-13/h3-6,9H,1-2,7-8,10-11H2
InChIKeyRXYJEOZQEXEQHM-UHFFFAOYSA-N
XLogP0.32
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 84597810
3-(1,3-benzodioxol-5-ylmethyl)-5-methylideneimidazolidine-2,4-dione
CID 89140746
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
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N-(1,3-benzodioxol-5-ylmethyl)-N-prop-2-enylprop-2-en-1-amine
CID 15932105
ethanol;5-prop-2-enyl-1,3-benzodioxole
CID 175326771
3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-one
CID 57250326
N-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylbenzimidazol-2-amine
CID 653029
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 3230361
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 982514
methyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 41108087
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
(3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97148072

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (CID 7887030) is 1-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(CC=C)c(=O)n(Cc2ccc3c(c2)OCO3)c1=O.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is RXYJEOZQEXEQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-3-7-18-15(21)19(8-4-2)17(23)20(16(18)22)10-12-5-6-13-14(9-12)25-11-24-13/h3-6,9H,1-2,7-8,10-11H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
1-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 343.34 g/mol, XLogP of 0.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 7887030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).