2,2,2-trichloro-N-(dimethylaminomethylidene)acetamide

C5H7Cl3N2O — CID 13186864

IUPAC2,2,2-trichloro-N-(dimethylaminomethylidene)acetamide
SMILESCN(C)/C=N/C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H7Cl3N2O/c1-10(2)3-9-4(11)5(6,7)8/h3H,1-2H3/b9-3+
InChIKeySDEHELQVPFHCRG-YCRREMRBSA-N
MW217.48 g/mol
LogP1.47
Rot. Bonds1

About 2,2,2-trichloro-N-(dimethylaminomethylidene)acetamide

2,2,2-trichloro-N-(dimethylaminomethylidene)acetamide (PubChem CID 13186864) has the molecular formula C5H7Cl3N2O and a molecular weight of 217.48 g/mol. Its IUPAC name is 2,2,2-trichloro-N-(dimethylaminomethylidene)acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-(dimethylaminomethylidene)acetamide
PubChem CID13186864
Molecular FormulaC5H7Cl3N2O
Molecular Weight217.48 g/mol
Exact Mass215.96
IUPAC Name2,2,2-trichloro-N-(dimethylaminomethylidene)acetamide
SMILESCN(C)/C=N/C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H7Cl3N2O/c1-10(2)3-9-4(11)5(6,7)8/h3H,1-2H3/b9-3+
InChIKeySDEHELQVPFHCRG-YCRREMRBSA-N
XLogP1.47
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.48
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,2,2-trichloro-N-(dimethylaminomethylidene)acetamide?
The IUPAC name of 2,2,2-trichloro-N-(dimethylaminomethylidene)acetamide (CID 13186864) is 2,2,2-trichloro-N-(dimethylaminomethylidene)acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-(dimethylaminomethylidene)acetamide?
The canonical SMILES for 2,2,2-trichloro-N-(dimethylaminomethylidene)acetamide is CN(C)/C=N/C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-N-(dimethylaminomethylidene)acetamide?
The InChIKey is SDEHELQVPFHCRG-YCRREMRBSA-N. The full InChI is InChI=1S/C5H7Cl3N2O/c1-10(2)3-9-4(11)5(6,7)8/h3H,1-2H3/b9-3+.
What are the key properties of 2,2,2-trichloro-N-(dimethylaminomethylidene)acetamide?
2,2,2-trichloro-N-(dimethylaminomethylidene)acetamide has a molecular weight of 217.48 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-(dimethylaminomethylidene)acetamide is sourced from PubChem (CID 13186864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).