2-(2-cyanoethyl)-1,1-dimethylguanidine

C6H12N4 — CID 130979413

IUPAC2-(2-cyanoethyl)-1,1-dimethylguanidine
SMILESCN(C)/C(N)=N/CCC#N
InChIInChI=1S/C6H12N4/c1-10(2)6(8)9-5-3-4-7/h3,5H2,1-2H3,(H2,8,9)
InChIKeyHRWJSQLMXABYPQ-UHFFFAOYSA-N
MW140.19 g/mol
LogP-0.22
Rot. Bonds2

About 2-(2-cyanoethyl)-1,1-dimethylguanidine

2-(2-cyanoethyl)-1,1-dimethylguanidine (PubChem CID 130979413) has the molecular formula C6H12N4 and a molecular weight of 140.19 g/mol. Its IUPAC name is 2-(2-cyanoethyl)-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-(2-cyanoethyl)-1,1-dimethylguanidine
PubChem CID130979413
Molecular FormulaC6H12N4
Molecular Weight140.19 g/mol
Exact Mass140.11
IUPAC Name2-(2-cyanoethyl)-1,1-dimethylguanidine
SMILESCN(C)/C(N)=N/CCC#N
InChIInChI=1S/C6H12N4/c1-10(2)6(8)9-5-3-4-7/h3,5H2,1-2H3,(H2,8,9)
InChIKeyHRWJSQLMXABYPQ-UHFFFAOYSA-N
XLogP-0.22
TPSA65.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-cyanoethyl)-1,1-dimethylguanidine?
The IUPAC name of 2-(2-cyanoethyl)-1,1-dimethylguanidine (CID 130979413) is 2-(2-cyanoethyl)-1,1-dimethylguanidine.
What is the SMILES notation for 2-(2-cyanoethyl)-1,1-dimethylguanidine?
The canonical SMILES for 2-(2-cyanoethyl)-1,1-dimethylguanidine is CN(C)/C(N)=N/CCC#N.
What is the InChIKey of 2-(2-cyanoethyl)-1,1-dimethylguanidine?
The InChIKey is HRWJSQLMXABYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4/c1-10(2)6(8)9-5-3-4-7/h3,5H2,1-2H3,(H2,8,9).
What are the key properties of 2-(2-cyanoethyl)-1,1-dimethylguanidine?
2-(2-cyanoethyl)-1,1-dimethylguanidine has a molecular weight of 140.19 g/mol, XLogP of -0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoethyl)-1,1-dimethylguanidine is sourced from PubChem (CID 130979413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).