1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylimidazolidine-2,4,5-trione

C13H13N3O5 — CID 43259791

IUPAC1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylimidazolidine-2,4,5-trione
SMILESCN1C(=O)C(=O)N(Cc2cc3c(cc2N)OCCO3)C1=O
InChIInChI=1S/C13H13N3O5/c1-15-11(17)12(18)16(13(15)19)6-7-4-9-10(5-8(7)14)21-3-2-20-9/h4-5H,2-3,6,14H2,1H3
InChIKeyHFQWNVPELUFWAL-UHFFFAOYSA-N
MW291.26 g/mol
LogP-0.04
Rot. Bonds2

About 1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylimidazolidine-2,4,5-trione

1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylimidazolidine-2,4,5-trione (PubChem CID 43259791) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylimidazolidine-2,4,5-trione
PubChem CID43259791
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylimidazolidine-2,4,5-trione
SMILESCN1C(=O)C(=O)N(Cc2cc3c(cc2N)OCCO3)C1=O
InChIInChI=1S/C13H13N3O5/c1-15-11(17)12(18)16(13(15)19)6-7-4-9-10(5-8(7)14)21-3-2-20-9/h4-5H,2-3,6,14H2,1H3
InChIKeyHFQWNVPELUFWAL-UHFFFAOYSA-N
XLogP-0.04
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-amino-4-fluorophenyl)methyl]-3-methylimidazolidine-2,4,5-trione
CID 64768035
4-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methyl-1,4-diazepan-2-one
CID 102888503
1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N-dimethylpiperidin-4-amine
CID 43585758
3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66311012
7-(ethylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43444653
7-(methylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 61289262
1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81450189
7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43259701
methyl 2-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetate
CID 43618039
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7432666
7-[[methyl(pentan-3-yl)amino]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43570680
7-(propylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43382367

Frequently Asked Questions

What is the IUPAC name of 1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylimidazolidine-2,4,5-trione?
The IUPAC name of 1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylimidazolidine-2,4,5-trione (CID 43259791) is 1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylimidazolidine-2,4,5-trione is CN1C(=O)C(=O)N(Cc2cc3c(cc2N)OCCO3)C1=O.
What is the InChIKey of 1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylimidazolidine-2,4,5-trione?
The InChIKey is HFQWNVPELUFWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-15-11(17)12(18)16(13(15)19)6-7-4-9-10(5-8(7)14)21-3-2-20-9/h4-5H,2-3,6,14H2,1H3.
What are the key properties of 1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylimidazolidine-2,4,5-trione?
1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylimidazolidine-2,4,5-trione has a molecular weight of 291.26 g/mol, XLogP of -0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylimidazolidine-2,4,5-trione is sourced from PubChem (CID 43259791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).