5-bromo-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione

C9H13BrN2O5 — CID 72513072

IUPAC5-bromo-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NC(=O)N(C2CC(O)C(CO)O2)CC1Br
InChIInChI=1S/C9H13BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h4-7,13-14H,1-3H2,(H,11,15,16)
InChIKeyZXKQNGRKQAUEJT-UHFFFAOYSA-N
MW309.12 g/mol
LogP-1.23
Rot. Bonds2

About 5-bromo-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione

5-bromo-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione (PubChem CID 72513072) has the molecular formula C9H13BrN2O5 and a molecular weight of 309.12 g/mol. Its IUPAC name is 5-bromo-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
PubChem CID72513072
Molecular FormulaC9H13BrN2O5
Molecular Weight309.12 g/mol
Exact Mass308.00
IUPAC Name5-bromo-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NC(=O)N(C2CC(O)C(CO)O2)CC1Br
InChIInChI=1S/C9H13BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h4-7,13-14H,1-3H2,(H,11,15,16)
InChIKeyZXKQNGRKQAUEJT-UHFFFAOYSA-N
XLogP-1.23
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 5-1.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 90295344
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione
CID 87928840
1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione
CID 87921655
1-[(2R,4S,5S)-5-(fluoromethyl)-4-hydroxyoxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 156594917
1-[5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 45052348
6-amino-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-5-ium-2-one
CID 140732809
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 156594897
5-(ethoxymethylidene)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 67912016
6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,4,5,8-tetrahydropyrimido[4,5-c]pyridazin-7-one
CID 70213696
4-hydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,5-dioxoimidazolidine-4-carboxylic acid
CID 102311303
CID 156592060
CID 156592060
5-(4-hydroxybut-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 135323079

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 5-bromo-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione (CID 72513072) is 5-bromo-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-bromo-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-bromo-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione is O=C1NC(=O)N(C2CC(O)C(CO)O2)CC1Br.
What is the InChIKey of 5-bromo-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione?
The InChIKey is ZXKQNGRKQAUEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h4-7,13-14H,1-3H2,(H,11,15,16).
What are the key properties of 5-bromo-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione?
5-bromo-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione has a molecular weight of 309.12 g/mol, XLogP of -1.23, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 72513072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).