1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylimidazolidine-2,4,5-trione

C14H11BrN2O5 — CID 8891865

IUPAC1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylimidazolidine-2,4,5-trione
SMILESC=CCN1C(=O)C(=O)N(Cc2cc3c(cc2Br)OCO3)C1=O
InChIInChI=1S/C14H11BrN2O5/c1-2-3-16-12(18)13(19)17(14(16)20)6-8-4-10-11(5-9(8)15)22-7-21-10/h2,4-5H,1,3,6-7H2
InChIKeyCFFNACRYEGZXIA-UHFFFAOYSA-N
MW367.16 g/mol
LogP1.65
Rot. Bonds4

About 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylimidazolidine-2,4,5-trione

1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylimidazolidine-2,4,5-trione (PubChem CID 8891865) has the molecular formula C14H11BrN2O5 and a molecular weight of 367.16 g/mol. Its IUPAC name is 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylimidazolidine-2,4,5-trione
PubChem CID8891865
Molecular FormulaC14H11BrN2O5
Molecular Weight367.16 g/mol
Exact Mass365.99
IUPAC Name1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylimidazolidine-2,4,5-trione
SMILESC=CCN1C(=O)C(=O)N(Cc2cc3c(cc2Br)OCO3)C1=O
InChIInChI=1S/C14H11BrN2O5/c1-2-3-16-12(18)13(19)17(14(16)20)6-8-4-10-11(5-9(8)15)22-7-21-10/h2,4-5H,1,3,6-7H2
InChIKeyCFFNACRYEGZXIA-UHFFFAOYSA-N
XLogP1.65
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.16
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylimidazolidine-2,4,5-trione?
The IUPAC name of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylimidazolidine-2,4,5-trione (CID 8891865) is 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylimidazolidine-2,4,5-trione is C=CCN1C(=O)C(=O)N(Cc2cc3c(cc2Br)OCO3)C1=O.
What is the InChIKey of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylimidazolidine-2,4,5-trione?
The InChIKey is CFFNACRYEGZXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O5/c1-2-3-16-12(18)13(19)17(14(16)20)6-8-4-10-11(5-9(8)15)22-7-21-10/h2,4-5H,1,3,6-7H2.
What are the key properties of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylimidazolidine-2,4,5-trione?
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylimidazolidine-2,4,5-trione has a molecular weight of 367.16 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylimidazolidine-2,4,5-trione is sourced from PubChem (CID 8891865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).