1-(2-chloroethyl)-2-cyano-1-methylguanidine

C5H9ClN4 — CID 57238428

IUPAC1-(2-chloroethyl)-2-cyano-1-methylguanidine
SMILESCN(CCCl)/C(N)=N/C#N
InChIInChI=1S/C5H9ClN4/c1-10(3-2-6)5(8)9-4-7/h2-3H2,1H3,(H2,8,9)
InChIKeyWBNQBZKYMUQJMI-UHFFFAOYSA-N
MW160.61 g/mol
LogP-0.05
Rot. Bonds2

About 1-(2-chloroethyl)-2-cyano-1-methylguanidine

1-(2-chloroethyl)-2-cyano-1-methylguanidine (PubChem CID 57238428) has the molecular formula C5H9ClN4 and a molecular weight of 160.61 g/mol. Its IUPAC name is 1-(2-chloroethyl)-2-cyano-1-methylguanidine.

Molecular Properties

Compound Name1-(2-chloroethyl)-2-cyano-1-methylguanidine
PubChem CID57238428
Molecular FormulaC5H9ClN4
Molecular Weight160.61 g/mol
Exact Mass160.05
IUPAC Name1-(2-chloroethyl)-2-cyano-1-methylguanidine
SMILESCN(CCCl)/C(N)=N/C#N
InChIInChI=1S/C5H9ClN4/c1-10(3-2-6)5(8)9-4-7/h2-3H2,1H3,(H2,8,9)
InChIKeyWBNQBZKYMUQJMI-UHFFFAOYSA-N
XLogP-0.05
TPSA65.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.61
LogP ≤ 5-0.05
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 1-(2-chloroethyl)-2-cyano-1-methylguanidine?
The IUPAC name of 1-(2-chloroethyl)-2-cyano-1-methylguanidine (CID 57238428) is 1-(2-chloroethyl)-2-cyano-1-methylguanidine.
What is the SMILES notation for 1-(2-chloroethyl)-2-cyano-1-methylguanidine?
The canonical SMILES for 1-(2-chloroethyl)-2-cyano-1-methylguanidine is CN(CCCl)/C(N)=N/C#N.
What is the InChIKey of 1-(2-chloroethyl)-2-cyano-1-methylguanidine?
The InChIKey is WBNQBZKYMUQJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClN4/c1-10(3-2-6)5(8)9-4-7/h2-3H2,1H3,(H2,8,9).
What are the key properties of 1-(2-chloroethyl)-2-cyano-1-methylguanidine?
1-(2-chloroethyl)-2-cyano-1-methylguanidine has a molecular weight of 160.61 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-2-cyano-1-methylguanidine is sourced from PubChem (CID 57238428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).