3-[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]imidazolidine-2,4-dione

C14H13N3O5 — CID 121017222

IUPAC3-[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]imidazolidine-2,4-dione
SMILESO=C(c1ccc2c(c1)OCO2)N1CC(N2C(=O)CNC2=O)C1
InChIInChI=1S/C14H13N3O5/c18-12-4-15-14(20)17(12)9-5-16(6-9)13(19)8-1-2-10-11(3-8)22-7-21-10/h1-3,9H,4-7H2,(H,15,20)
InChIKeyZBWFQWSJQZXTBA-UHFFFAOYSA-N
MW303.27 g/mol
LogP-0.21
Rot. Bonds2

About 3-[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]imidazolidine-2,4-dione

3-[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]imidazolidine-2,4-dione (PubChem CID 121017222) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is 3-[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]imidazolidine-2,4-dione
PubChem CID121017222
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Name3-[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]imidazolidine-2,4-dione
SMILESO=C(c1ccc2c(c1)OCO2)N1CC(N2C(=O)CNC2=O)C1
InChIInChI=1S/C14H13N3O5/c18-12-4-15-14(20)17(12)9-5-16(6-9)13(19)8-1-2-10-11(3-8)22-7-21-10/h1-3,9H,4-7H2,(H,15,20)
InChIKeyZBWFQWSJQZXTBA-UHFFFAOYSA-N
XLogP-0.21
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl-(3-hydroxyazetidin-1-yl)methanone
CID 63107498
1,3-benzodioxol-5-yl-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 66195384
1,3-benzodioxol-5-yl(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 11776063
1,3-benzodioxol-5-yl-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95158283
(4-amino-3-methylpiperidin-1-yl)-(1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 119592466
(3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950427
3-[1-(3-chlorobenzoyl)pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159925
1-(1,3-benzodioxole-5-carbonyl)piperidine-2,6-dione
CID 154718540
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410251
1,3-benzodioxol-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 110473360
1,3-benzodioxol-5-yl-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72881423
1,3-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81465868

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]imidazolidine-2,4-dione?
The IUPAC name of 3-[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]imidazolidine-2,4-dione (CID 121017222) is 3-[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]imidazolidine-2,4-dione is O=C(c1ccc2c(c1)OCO2)N1CC(N2C(=O)CNC2=O)C1.
What is the InChIKey of 3-[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]imidazolidine-2,4-dione?
The InChIKey is ZBWFQWSJQZXTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5/c18-12-4-15-14(20)17(12)9-5-16(6-9)13(19)8-1-2-10-11(3-8)22-7-21-10/h1-3,9H,4-7H2,(H,15,20).
What are the key properties of 3-[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]imidazolidine-2,4-dione?
3-[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]imidazolidine-2,4-dione has a molecular weight of 303.27 g/mol, XLogP of -0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 121017222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).