N-(cyanoiminomethyl)ethanimidoyl chloride

C4H4ClN3 — CID 139397168

IUPACN-(cyanoiminomethyl)ethanimidoyl chloride
SMILESC/C(Cl)=N\C=N\C#N
InChIInChI=1S/C4H4ClN3/c1-4(5)8-3-7-2-6/h3H,1H3/b7-3+,8-4+
InChIKeyFLPXFKYTOJQLDV-FCXRPNKRSA-N
MW129.55 g/mol
LogP1.15
Rot. Bonds1

About N-(cyanoiminomethyl)ethanimidoyl chloride

N-(cyanoiminomethyl)ethanimidoyl chloride (PubChem CID 139397168) has the molecular formula C4H4ClN3 and a molecular weight of 129.55 g/mol. Its IUPAC name is N-(cyanoiminomethyl)ethanimidoyl chloride.

Molecular Properties

Compound NameN-(cyanoiminomethyl)ethanimidoyl chloride
PubChem CID139397168
Molecular FormulaC4H4ClN3
Molecular Weight129.55 g/mol
Exact Mass129.01
IUPAC NameN-(cyanoiminomethyl)ethanimidoyl chloride
SMILESC/C(Cl)=N\C=N\C#N
InChIInChI=1S/C4H4ClN3/c1-4(5)8-3-7-2-6/h3H,1H3/b7-3+,8-4+
InChIKeyFLPXFKYTOJQLDV-FCXRPNKRSA-N
XLogP1.15
TPSA48.51 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.55
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 N-(cyanoiminomethyl)ethanimidoyl chloride?
The IUPAC name of N-(cyanoiminomethyl)ethanimidoyl chloride (CID 139397168) is N-(cyanoiminomethyl)ethanimidoyl chloride.
What is the SMILES notation for N-(cyanoiminomethyl)ethanimidoyl chloride?
The canonical SMILES for N-(cyanoiminomethyl)ethanimidoyl chloride is C/C(Cl)=N\C=N\C#N.
What is the InChIKey of N-(cyanoiminomethyl)ethanimidoyl chloride?
The InChIKey is FLPXFKYTOJQLDV-FCXRPNKRSA-N. The full InChI is InChI=1S/C4H4ClN3/c1-4(5)8-3-7-2-6/h3H,1H3/b7-3+,8-4+.
What are the key properties of N-(cyanoiminomethyl)ethanimidoyl chloride?
N-(cyanoiminomethyl)ethanimidoyl chloride has a molecular weight of 129.55 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanoiminomethyl)ethanimidoyl chloride is sourced from PubChem (CID 139397168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).