2,2,2-trichloro-N'-cyanoethanimidamide

C3H2Cl3N3 — CID 2305420

IUPAC2,2,2-trichloro-N'-cyanoethanimidamide
SMILESN#C/N=C(\N)C(Cl)(Cl)Cl
InChIInChI=1S/C3H2Cl3N3/c4-3(5,6)2(8)9-1-7/h(H2,8,9)
InChIKeyHQSPMJPKBADGFZ-UHFFFAOYSA-N
MW186.43 g/mol
LogP1.19
Rot. Bonds

About 2,2,2-trichloro-N'-cyanoethanimidamide

2,2,2-trichloro-N'-cyanoethanimidamide (PubChem CID 2305420) has the molecular formula C3H2Cl3N3 and a molecular weight of 186.43 g/mol. Its IUPAC name is 2,2,2-trichloro-N'-cyanoethanimidamide.

Molecular Properties

Compound Name2,2,2-trichloro-N'-cyanoethanimidamide
PubChem CID2305420
Molecular FormulaC3H2Cl3N3
Molecular Weight186.43 g/mol
Exact Mass184.93
IUPAC Name2,2,2-trichloro-N'-cyanoethanimidamide
SMILESN#C/N=C(\N)C(Cl)(Cl)Cl
InChIInChI=1S/C3H2Cl3N3/c4-3(5,6)2(8)9-1-7/h(H2,8,9)
InChIKeyHQSPMJPKBADGFZ-UHFFFAOYSA-N
XLogP1.19
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.43
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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'-cyanoethanimidamide?
The IUPAC name of 2,2,2-trichloro-N'-cyanoethanimidamide (CID 2305420) is 2,2,2-trichloro-N'-cyanoethanimidamide.
What is the SMILES notation for 2,2,2-trichloro-N'-cyanoethanimidamide?
The canonical SMILES for 2,2,2-trichloro-N'-cyanoethanimidamide is N#C/N=C(\N)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-N'-cyanoethanimidamide?
The InChIKey is HQSPMJPKBADGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2Cl3N3/c4-3(5,6)2(8)9-1-7/h(H2,8,9).
What are the key properties of 2,2,2-trichloro-N'-cyanoethanimidamide?
2,2,2-trichloro-N'-cyanoethanimidamide has a molecular weight of 186.43 g/mol, XLogP of 1.19, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N'-cyanoethanimidamide is sourced from PubChem (CID 2305420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).