ethyl 2-[(1-amino-2,2,2-trichloroethylidene)amino]acetate

C6H9Cl3N2O2 — CID 12918126

IUPACethyl 2-[(1-amino-2,2,2-trichloroethylidene)amino]acetate
SMILESCCOC(=O)C/N=C(\N)C(Cl)(Cl)Cl
InChIInChI=1S/C6H9Cl3N2O2/c1-2-13-4(12)3-11-5(10)6(7,8)9/h2-3H2,1H3,(H2,10,11)
InChIKeyKZMYDLONICMCJP-UHFFFAOYSA-N
MW247.51 g/mol
LogP1.28
Rot. Bonds3

About ethyl 2-[(1-amino-2,2,2-trichloroethylidene)amino]acetate

ethyl 2-[(1-amino-2,2,2-trichloroethylidene)amino]acetate (PubChem CID 12918126) has the molecular formula C6H9Cl3N2O2 and a molecular weight of 247.51 g/mol. Its IUPAC name is ethyl 2-[(1-amino-2,2,2-trichloroethylidene)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(1-amino-2,2,2-trichloroethylidene)amino]acetate
PubChem CID12918126
Molecular FormulaC6H9Cl3N2O2
Molecular Weight247.51 g/mol
Exact Mass245.97
IUPAC Nameethyl 2-[(1-amino-2,2,2-trichloroethylidene)amino]acetate
SMILESCCOC(=O)C/N=C(\N)C(Cl)(Cl)Cl
InChIInChI=1S/C6H9Cl3N2O2/c1-2-13-4(12)3-11-5(10)6(7,8)9/h2-3H2,1H3,(H2,10,11)
InChIKeyKZMYDLONICMCJP-UHFFFAOYSA-N
XLogP1.28
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.51
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-amino-2,2,2-trichloroethylidene)amino]acetate?
The IUPAC name of ethyl 2-[(1-amino-2,2,2-trichloroethylidene)amino]acetate (CID 12918126) is ethyl 2-[(1-amino-2,2,2-trichloroethylidene)amino]acetate.
What is the SMILES notation for ethyl 2-[(1-amino-2,2,2-trichloroethylidene)amino]acetate?
The canonical SMILES for ethyl 2-[(1-amino-2,2,2-trichloroethylidene)amino]acetate is CCOC(=O)C/N=C(\N)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl 2-[(1-amino-2,2,2-trichloroethylidene)amino]acetate?
The InChIKey is KZMYDLONICMCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl3N2O2/c1-2-13-4(12)3-11-5(10)6(7,8)9/h2-3H2,1H3,(H2,10,11).
What are the key properties of ethyl 2-[(1-amino-2,2,2-trichloroethylidene)amino]acetate?
ethyl 2-[(1-amino-2,2,2-trichloroethylidene)amino]acetate has a molecular weight of 247.51 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-amino-2,2,2-trichloroethylidene)amino]acetate is sourced from PubChem (CID 12918126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).