bis(2-chloroethyl)cyanamide

C5H8Cl2N2 — CID 21677

IUPACbis(2-chloroethyl)cyanamide
SMILESN#CN(CCCl)CCCl
InChIInChI=1S/C5H8Cl2N2/c6-1-3-9(5-8)4-2-7/h1-4H2
InChIKeyWEFXPJFBJBOZMX-UHFFFAOYSA-N
MW167.04 g/mol
LogP1.25
Rot. Bonds4

About bis(2-chloroethyl)cyanamide

bis(2-chloroethyl)cyanamide (PubChem CID 21677) has the molecular formula C5H8Cl2N2 and a molecular weight of 167.04 g/mol. Its IUPAC name is bis(2-chloroethyl)cyanamide.

Molecular Properties

Compound Namebis(2-chloroethyl)cyanamide
PubChem CID21677
Molecular FormulaC5H8Cl2N2
Molecular Weight167.04 g/mol
Exact Mass166.01
IUPAC Namebis(2-chloroethyl)cyanamide
SMILESN#CN(CCCl)CCCl
InChIInChI=1S/C5H8Cl2N2/c6-1-3-9(5-8)4-2-7/h1-4H2
InChIKeyWEFXPJFBJBOZMX-UHFFFAOYSA-N
XLogP1.25
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.04
LogP ≤ 51.25
H-Bond Donors ≤ 50
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': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-chloroethyl)cyanamide?
The IUPAC name of bis(2-chloroethyl)cyanamide (CID 21677) is bis(2-chloroethyl)cyanamide.
What is the SMILES notation for bis(2-chloroethyl)cyanamide?
The canonical SMILES for bis(2-chloroethyl)cyanamide is N#CN(CCCl)CCCl.
What is the InChIKey of bis(2-chloroethyl)cyanamide?
The InChIKey is WEFXPJFBJBOZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Cl2N2/c6-1-3-9(5-8)4-2-7/h1-4H2.
What are the key properties of bis(2-chloroethyl)cyanamide?
bis(2-chloroethyl)cyanamide has a molecular weight of 167.04 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloroethyl)cyanamide is sourced from PubChem (CID 21677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).