5-(2-chloroacetyl)-1,3-diazinane-2,4,6-trione

C6H5ClN2O4 — CID 45080983

IUPAC5-(2-chloroacetyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(C(=O)CCl)C(=O)N1
InChIInChI=1S/C6H5ClN2O4/c7-1-2(10)3-4(11)8-6(13)9-5(3)12/h3H,1H2,(H2,8,9,11,12,13)
InChIKeyXXXZMKFHJANJKK-UHFFFAOYSA-N
MW204.57 g/mol
LogP-1.22
Rot. Bonds2

About 5-(2-chloroacetyl)-1,3-diazinane-2,4,6-trione

5-(2-chloroacetyl)-1,3-diazinane-2,4,6-trione (PubChem CID 45080983) has the molecular formula C6H5ClN2O4 and a molecular weight of 204.57 g/mol. Its IUPAC name is 5-(2-chloroacetyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(2-chloroacetyl)-1,3-diazinane-2,4,6-trione
PubChem CID45080983
Molecular FormulaC6H5ClN2O4
Molecular Weight204.57 g/mol
Exact Mass203.99
IUPAC Name5-(2-chloroacetyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(C(=O)CCl)C(=O)N1
InChIInChI=1S/C6H5ClN2O4/c7-1-2(10)3-4(11)8-6(13)9-5(3)12/h3H,1H2,(H2,8,9,11,12,13)
InChIKeyXXXZMKFHJANJKK-UHFFFAOYSA-N
XLogP-1.22
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.57
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroacetyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(2-chloroacetyl)-1,3-diazinane-2,4,6-trione (CID 45080983) is 5-(2-chloroacetyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(2-chloroacetyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(2-chloroacetyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(C(=O)CCl)C(=O)N1.
What is the InChIKey of 5-(2-chloroacetyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is XXXZMKFHJANJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O4/c7-1-2(10)3-4(11)8-6(13)9-5(3)12/h3H,1H2,(H2,8,9,11,12,13).
What are the key properties of 5-(2-chloroacetyl)-1,3-diazinane-2,4,6-trione?
5-(2-chloroacetyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 204.57 g/mol, XLogP of -1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroacetyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 45080983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).