6-amino-1-(1,3-benzodioxol-5-yl)-1,3-diazinane-2,4-dione

C11H11N3O4 — CID 45041096

IUPAC6-amino-1-(1,3-benzodioxol-5-yl)-1,3-diazinane-2,4-dione
SMILESNC1CC(=O)NC(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C11H11N3O4/c12-9-4-10(15)13-11(16)14(9)6-1-2-7-8(3-6)18-5-17-7/h1-3,9H,4-5,12H2,(H,13,15,16)
InChIKeyQMRPTVSBRLLHSX-UHFFFAOYSA-N
MW249.23 g/mol
LogP0.15
Rot. Bonds1

About 6-amino-1-(1,3-benzodioxol-5-yl)-1,3-diazinane-2,4-dione

6-amino-1-(1,3-benzodioxol-5-yl)-1,3-diazinane-2,4-dione (PubChem CID 45041096) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 6-amino-1-(1,3-benzodioxol-5-yl)-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name6-amino-1-(1,3-benzodioxol-5-yl)-1,3-diazinane-2,4-dione
PubChem CID45041096
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name6-amino-1-(1,3-benzodioxol-5-yl)-1,3-diazinane-2,4-dione
SMILESNC1CC(=O)NC(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C11H11N3O4/c12-9-4-10(15)13-11(16)14(9)6-1-2-7-8(3-6)18-5-17-7/h1-3,9H,4-5,12H2,(H,13,15,16)
InChIKeyQMRPTVSBRLLHSX-UHFFFAOYSA-N
XLogP0.15
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-1-(1,3-benzodioxol-5-yl)-5-methylpyrrolidin-2-one
CID 117022552
(3R,4R)-3-amino-1,4-bis(1,3-benzodioxol-5-yl)azetidin-2-one
CID 124503701
3-amino-1-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)azetidin-2-one
CID 102536959
1-(1,3-benzodioxol-5-yl)piperidin-4-one
CID 2728521
3-(1,3-benzodioxol-5-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione
CID 155805022
(3S,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)azetidin-2-one
CID 124503716
(3R,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)azetidin-2-one
CID 124503706
1-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one
CID 117021935
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
3-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-2,5-dione
CID 82159047
1-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-2-one
CID 117014053
4-(1,3-benzodioxol-5-yl)morpholine-2,6-dione
CID 55237902

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(1,3-benzodioxol-5-yl)-1,3-diazinane-2,4-dione?
The IUPAC name of 6-amino-1-(1,3-benzodioxol-5-yl)-1,3-diazinane-2,4-dione (CID 45041096) is 6-amino-1-(1,3-benzodioxol-5-yl)-1,3-diazinane-2,4-dione.
What is the SMILES notation for 6-amino-1-(1,3-benzodioxol-5-yl)-1,3-diazinane-2,4-dione?
The canonical SMILES for 6-amino-1-(1,3-benzodioxol-5-yl)-1,3-diazinane-2,4-dione is NC1CC(=O)NC(=O)N1c1ccc2c(c1)OCO2.
What is the InChIKey of 6-amino-1-(1,3-benzodioxol-5-yl)-1,3-diazinane-2,4-dione?
The InChIKey is QMRPTVSBRLLHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c12-9-4-10(15)13-11(16)14(9)6-1-2-7-8(3-6)18-5-17-7/h1-3,9H,4-5,12H2,(H,13,15,16).
What are the key properties of 6-amino-1-(1,3-benzodioxol-5-yl)-1,3-diazinane-2,4-dione?
6-amino-1-(1,3-benzodioxol-5-yl)-1,3-diazinane-2,4-dione has a molecular weight of 249.23 g/mol, XLogP of 0.15, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(1,3-benzodioxol-5-yl)-1,3-diazinane-2,4-dione is sourced from PubChem (CID 45041096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).