3-ethyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane-2,5-dione

C13H13Cl3N2O2 — CID 64961977

IUPAC3-ethyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane-2,5-dione
SMILESCCC1NC(=O)CCN(c2cc(Cl)c(Cl)cc2Cl)C1=O
InChIInChI=1S/C13H13Cl3N2O2/c1-2-10-13(20)18(4-3-12(19)17-10)11-6-8(15)7(14)5-9(11)16/h5-6,10H,2-4H2,1H3,(H,17,19)
InChIKeyXZXUOVLUGAFTLX-UHFFFAOYSA-N
MW335.62 g/mol
LogP3.28
Rot. Bonds2

About 3-ethyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane-2,5-dione

3-ethyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane-2,5-dione (PubChem CID 64961977) has the molecular formula C13H13Cl3N2O2 and a molecular weight of 335.62 g/mol. Its IUPAC name is 3-ethyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-ethyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane-2,5-dione
PubChem CID64961977
Molecular FormulaC13H13Cl3N2O2
Molecular Weight335.62 g/mol
Exact Mass334.00
IUPAC Name3-ethyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane-2,5-dione
SMILESCCC1NC(=O)CCN(c2cc(Cl)c(Cl)cc2Cl)C1=O
InChIInChI=1S/C13H13Cl3N2O2/c1-2-10-13(20)18(4-3-12(19)17-10)11-6-8(15)7(14)5-9(11)16/h5-6,10H,2-4H2,1H3,(H,17,19)
InChIKeyXZXUOVLUGAFTLX-UHFFFAOYSA-N
XLogP3.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.62
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4,6-difluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione
CID 83082896
1-(3-chloro-5-fluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione
CID 107370895
3-(2-methylpropyl)-1-(2,4,5-trichlorophenyl)piperazine-2,5-dione
CID 64962082
1-(4-bromo-2-methylphenyl)-3-ethyl-1,4-diazepane-2,5-dione
CID 64962609
1-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione
CID 104725412
1-(3,5-dimethoxyphenyl)-3-ethyl-1,4-diazepane-2,5-dione
CID 64956840
3-ethyl-1-methyl-1,4-diazepane-2,5-dione
CID 64881885
1-tert-butyl-3-ethyl-1,4-diazepane-2,5-dione
CID 64956015
3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione
CID 64959856
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-ethylpiperazine-2,5-dione
CID 64971404
3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane-2,5-dione
CID 114840984
1-(1-benzothiophen-5-yl)-3-ethyl-1,4-diazepane-2,5-dione
CID 65450506

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-ethyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane-2,5-dione (CID 64961977) is 3-ethyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-ethyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-ethyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane-2,5-dione is CCC1NC(=O)CCN(c2cc(Cl)c(Cl)cc2Cl)C1=O.
What is the InChIKey of 3-ethyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane-2,5-dione?
The InChIKey is XZXUOVLUGAFTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3N2O2/c1-2-10-13(20)18(4-3-12(19)17-10)11-6-8(15)7(14)5-9(11)16/h5-6,10H,2-4H2,1H3,(H,17,19).
What are the key properties of 3-ethyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane-2,5-dione?
3-ethyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane-2,5-dione has a molecular weight of 335.62 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64961977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).