5-[(2-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione

C11H9ClN2O3 — CID 67491988

IUPAC5-[(2-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(Cc2ccccc2Cl)C(=O)N1
InChIInChI=1S/C11H9ClN2O3/c12-8-4-2-1-3-6(8)5-7-9(15)13-11(17)14-10(7)16/h1-4,7H,5H2,(H2,13,14,15,16,17)
InChIKeyHJSCQWPDJTYEOW-UHFFFAOYSA-N
MW252.66 g/mol
LogP0.86
Rot. Bonds2

About 5-[(2-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione

5-[(2-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 67491988) has the molecular formula C11H9ClN2O3 and a molecular weight of 252.66 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID67491988
Molecular FormulaC11H9ClN2O3
Molecular Weight252.66 g/mol
Exact Mass252.03
IUPAC Name5-[(2-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(Cc2ccccc2Cl)C(=O)N1
InChIInChI=1S/C11H9ClN2O3/c12-8-4-2-1-3-6(8)5-7-9(15)13-11(17)14-10(7)16/h1-4,7H,5H2,(H2,13,14,15,16,17)
InChIKeyHJSCQWPDJTYEOW-UHFFFAOYSA-N
XLogP0.86
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 67491988) is 5-[(2-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(Cc2ccccc2Cl)C(=O)N1.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is HJSCQWPDJTYEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3/c12-8-4-2-1-3-6(8)5-7-9(15)13-11(17)14-10(7)16/h1-4,7H,5H2,(H2,13,14,15,16,17).
What are the key properties of 5-[(2-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
5-[(2-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 252.66 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 67491988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).