2,2,2-trichloroethyl 1-acetyldiazinane-3-carboxylate

C9H13Cl3N2O3 — CID 123225420

IUPAC2,2,2-trichloroethyl 1-acetyldiazinane-3-carboxylate
SMILESCC(=O)N1CCCC(C(=O)OCC(Cl)(Cl)Cl)N1
InChIInChI=1S/C9H13Cl3N2O3/c1-6(15)14-4-2-3-7(13-14)8(16)17-5-9(10,11)12/h7,13H,2-5H2,1H3
InChIKeyPUXMZVHUJIPINW-UHFFFAOYSA-N
MW303.57 g/mol
LogP1.42
Rot. Bonds2

About 2,2,2-trichloroethyl 1-acetyldiazinane-3-carboxylate

2,2,2-trichloroethyl 1-acetyldiazinane-3-carboxylate (PubChem CID 123225420) has the molecular formula C9H13Cl3N2O3 and a molecular weight of 303.57 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 1-acetyldiazinane-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 1-acetyldiazinane-3-carboxylate
PubChem CID123225420
Molecular FormulaC9H13Cl3N2O3
Molecular Weight303.57 g/mol
Exact Mass302.00
IUPAC Name2,2,2-trichloroethyl 1-acetyldiazinane-3-carboxylate
SMILESCC(=O)N1CCCC(C(=O)OCC(Cl)(Cl)Cl)N1
InChIInChI=1S/C9H13Cl3N2O3/c1-6(15)14-4-2-3-7(13-14)8(16)17-5-9(10,11)12/h7,13H,2-5H2,1H3
InChIKeyPUXMZVHUJIPINW-UHFFFAOYSA-N
XLogP1.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.57
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 1-acetyldiazinane-3-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl 1-acetyldiazinane-3-carboxylate (CID 123225420) is 2,2,2-trichloroethyl 1-acetyldiazinane-3-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl 1-acetyldiazinane-3-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl 1-acetyldiazinane-3-carboxylate is CC(=O)N1CCCC(C(=O)OCC(Cl)(Cl)Cl)N1.
What is the InChIKey of 2,2,2-trichloroethyl 1-acetyldiazinane-3-carboxylate?
The InChIKey is PUXMZVHUJIPINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl3N2O3/c1-6(15)14-4-2-3-7(13-14)8(16)17-5-9(10,11)12/h7,13H,2-5H2,1H3.
What are the key properties of 2,2,2-trichloroethyl 1-acetyldiazinane-3-carboxylate?
2,2,2-trichloroethyl 1-acetyldiazinane-3-carboxylate has a molecular weight of 303.57 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 1-acetyldiazinane-3-carboxylate is sourced from PubChem (CID 123225420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).