3-cyano-1,1-dimethyl-2-(oxolan-2-ylmethyl)guanidine

C9H16N4O — CID 121235172

IUPAC3-cyano-1,1-dimethyl-2-(oxolan-2-ylmethyl)guanidine
SMILESCN(C)/C(=N\CC1CCCO1)NC#N
InChIInChI=1S/C9H16N4O/c1-13(2)9(12-7-10)11-6-8-4-3-5-14-8/h8H,3-6H2,1-2H3,(H,11,12)
InChIKeyXJZDVBFCEYKXJU-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.15
Rot. Bonds2

About 3-cyano-1,1-dimethyl-2-(oxolan-2-ylmethyl)guanidine

3-cyano-1,1-dimethyl-2-(oxolan-2-ylmethyl)guanidine (PubChem CID 121235172) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-cyano-1,1-dimethyl-2-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name3-cyano-1,1-dimethyl-2-(oxolan-2-ylmethyl)guanidine
PubChem CID121235172
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name3-cyano-1,1-dimethyl-2-(oxolan-2-ylmethyl)guanidine
SMILESCN(C)/C(=N\CC1CCCO1)NC#N
InChIInChI=1S/C9H16N4O/c1-13(2)9(12-7-10)11-6-8-4-3-5-14-8/h8H,3-6H2,1-2H3,(H,11,12)
InChIKeyXJZDVBFCEYKXJU-UHFFFAOYSA-N
XLogP0.15
TPSA60.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 3-cyano-1,1-dimethyl-2-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 3-cyano-1,1-dimethyl-2-(oxolan-2-ylmethyl)guanidine (CID 121235172) is 3-cyano-1,1-dimethyl-2-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 3-cyano-1,1-dimethyl-2-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 3-cyano-1,1-dimethyl-2-(oxolan-2-ylmethyl)guanidine is CN(C)/C(=N\CC1CCCO1)NC#N.
What is the InChIKey of 3-cyano-1,1-dimethyl-2-(oxolan-2-ylmethyl)guanidine?
The InChIKey is XJZDVBFCEYKXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-13(2)9(12-7-10)11-6-8-4-3-5-14-8/h8H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 3-cyano-1,1-dimethyl-2-(oxolan-2-ylmethyl)guanidine?
3-cyano-1,1-dimethyl-2-(oxolan-2-ylmethyl)guanidine has a molecular weight of 196.25 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1,1-dimethyl-2-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 121235172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).