5,5-dichloro-1,3-diazinane-2,4,6-trione

C16H8Cl8N8O12 — CID 139195992

IUPAC5,5-dichloro-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(Cl)(Cl)C(=O)N1.O=C1NC(=O)C(Cl)(Cl)C(=O)N1.O=C1NC(=O)C(Cl)(Cl)C(=O)N1.O=C1NC(=O)C(Cl)(Cl)C(=O)N1
InChIInChI=1S/4C4H2Cl2N2O3/c4*5-4(6)1(9)7-3(11)8-2(4)10/h4*(H2,7,8,9,10,11)
InChIKeyNMDZWFSMWPBPGG-UHFFFAOYSA-N
MW787.91 g/mol
LogP-1.89
Rot. Bonds

About 5,5-dichloro-1,3-diazinane-2,4,6-trione

5,5-dichloro-1,3-diazinane-2,4,6-trione (PubChem CID 139195992) has the molecular formula C16H8Cl8N8O12 and a molecular weight of 787.91 g/mol. Its IUPAC name is 5,5-dichloro-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5,5-dichloro-1,3-diazinane-2,4,6-trione
PubChem CID139195992
Molecular FormulaC16H8Cl8N8O12
Molecular Weight787.91 g/mol
Exact Mass783.78
IUPAC Name5,5-dichloro-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(Cl)(Cl)C(=O)N1.O=C1NC(=O)C(Cl)(Cl)C(=O)N1.O=C1NC(=O)C(Cl)(Cl)C(=O)N1.O=C1NC(=O)C(Cl)(Cl)C(=O)N1
InChIInChI=1S/4C4H2Cl2N2O3/c4*5-4(6)1(9)7-3(11)8-2(4)10/h4*(H2,7,8,9,10,11)
InChIKeyNMDZWFSMWPBPGG-UHFFFAOYSA-N
XLogP-1.89
TPSA301.08 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.91
LogP ≤ 5-1.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5,5-dichloro-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-dichloro-1H-indol-2-one
CID 719018
5,5-diethyl-1,3-diazinane-2,4,6-trione;hydrochloride
CID 22163315
5-hydroxy-5-methoxy-1,3-diazinane-2,4,6-trione
CID 119096804
5,5-diacetylimidazolidine-2,4-dione
CID 67695660
5,5-bis(prop-2-enyl)-(2,4,5,6-13C4)1,3-diazinane-2,4,6-trione
CID 76974294
4-bromo-4,5,5-trichloro-1,2-thiazolidin-3-one
CID 23333642
5,5-dichloro-6-(chloromethyl)-6-methoxy-1,3-diazinane-2,4-dione
CID 117060351
5-ethenyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione
CID 23422611
diaziridin-3-one
CID 18008550
5,5-dihexyl-1,3-diazinane-2,4,6-trione
CID 15536734
(2R)-2-ethyl-2-methyl-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 129452353
5-ethyl-5-prop-1-enyl-1,3-diazinane-2,4,6-trione
CID 141323079

Frequently Asked Questions

What is the IUPAC name of 5,5-dichloro-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5,5-dichloro-1,3-diazinane-2,4,6-trione (CID 139195992) is 5,5-dichloro-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5,5-dichloro-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5,5-dichloro-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(Cl)(Cl)C(=O)N1.O=C1NC(=O)C(Cl)(Cl)C(=O)N1.O=C1NC(=O)C(Cl)(Cl)C(=O)N1.O=C1NC(=O)C(Cl)(Cl)C(=O)N1.
What is the InChIKey of 5,5-dichloro-1,3-diazinane-2,4,6-trione?
The InChIKey is NMDZWFSMWPBPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/4C4H2Cl2N2O3/c4*5-4(6)1(9)7-3(11)8-2(4)10/h4*(H2,7,8,9,10,11).
What are the key properties of 5,5-dichloro-1,3-diazinane-2,4,6-trione?
5,5-dichloro-1,3-diazinane-2,4,6-trione has a molecular weight of 787.91 g/mol, XLogP of -1.89, 0 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dichloro-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 139195992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).