6-(chloromethyl)-1,2,4-triazinane-3,5-dione

C4H6ClN3O2 — CID 67840981

IUPAC6-(chloromethyl)-1,2,4-triazinane-3,5-dione
SMILESO=C1NNC(CCl)C(=O)N1
InChIInChI=1S/C4H6ClN3O2/c5-1-2-3(9)6-4(10)8-7-2/h2,7H,1H2,(H2,6,8,9,10)
InChIKeyMVPZQVZDMMSNOZ-UHFFFAOYSA-N
MW163.56 g/mol
LogP-1.06
Rot. Bonds1

About 6-(chloromethyl)-1,2,4-triazinane-3,5-dione

6-(chloromethyl)-1,2,4-triazinane-3,5-dione (PubChem CID 67840981) has the molecular formula C4H6ClN3O2 and a molecular weight of 163.56 g/mol. Its IUPAC name is 6-(chloromethyl)-1,2,4-triazinane-3,5-dione.

Molecular Properties

Compound Name6-(chloromethyl)-1,2,4-triazinane-3,5-dione
PubChem CID67840981
Molecular FormulaC4H6ClN3O2
Molecular Weight163.56 g/mol
Exact Mass163.01
IUPAC Name6-(chloromethyl)-1,2,4-triazinane-3,5-dione
SMILESO=C1NNC(CCl)C(=O)N1
InChIInChI=1S/C4H6ClN3O2/c5-1-2-3(9)6-4(10)8-7-2/h2,7H,1H2,(H2,6,8,9,10)
InChIKeyMVPZQVZDMMSNOZ-UHFFFAOYSA-N
XLogP-1.06
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.56
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 12206176
CID 12206176
CID 29919616
CID 29919616
CID 29919618
CID 29919618
CID 85437199
CID 85437199

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-1,2,4-triazinane-3,5-dione?
The IUPAC name of 6-(chloromethyl)-1,2,4-triazinane-3,5-dione (CID 67840981) is 6-(chloromethyl)-1,2,4-triazinane-3,5-dione.
What is the SMILES notation for 6-(chloromethyl)-1,2,4-triazinane-3,5-dione?
The canonical SMILES for 6-(chloromethyl)-1,2,4-triazinane-3,5-dione is O=C1NNC(CCl)C(=O)N1.
What is the InChIKey of 6-(chloromethyl)-1,2,4-triazinane-3,5-dione?
The InChIKey is MVPZQVZDMMSNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClN3O2/c5-1-2-3(9)6-4(10)8-7-2/h2,7H,1H2,(H2,6,8,9,10).
What are the key properties of 6-(chloromethyl)-1,2,4-triazinane-3,5-dione?
6-(chloromethyl)-1,2,4-triazinane-3,5-dione has a molecular weight of 163.56 g/mol, XLogP of -1.06, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-1,2,4-triazinane-3,5-dione is sourced from PubChem (CID 67840981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).