2-cyano-1,1-di(propan-2-yl)guanidine

C8H16N4 — CID 11252236

IUPAC2-cyano-1,1-di(propan-2-yl)guanidine
SMILESCC(C)N(/C(N)=N/C#N)C(C)C
InChIInChI=1S/C8H16N4/c1-6(2)12(7(3)4)8(10)11-5-9/h6-7H,1-4H3,(H2,10,11)
InChIKeyBFHHDUVQQHFLIW-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.90
Rot. Bonds2

About 2-cyano-1,1-di(propan-2-yl)guanidine

2-cyano-1,1-di(propan-2-yl)guanidine (PubChem CID 11252236) has the molecular formula C8H16N4 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-cyano-1,1-di(propan-2-yl)guanidine.

Molecular Properties

Compound Name2-cyano-1,1-di(propan-2-yl)guanidine
PubChem CID11252236
Molecular FormulaC8H16N4
Molecular Weight168.24 g/mol
Exact Mass168.14
IUPAC Name2-cyano-1,1-di(propan-2-yl)guanidine
SMILESCC(C)N(/C(N)=N/C#N)C(C)C
InChIInChI=1S/C8H16N4/c1-6(2)12(7(3)4)8(10)11-5-9/h6-7H,1-4H3,(H2,10,11)
InChIKeyBFHHDUVQQHFLIW-UHFFFAOYSA-N
XLogP0.90
TPSA65.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.90
H-Bond Donors ≤ 51
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 2-cyano-1,1-di(propan-2-yl)guanidine?
The IUPAC name of 2-cyano-1,1-di(propan-2-yl)guanidine (CID 11252236) is 2-cyano-1,1-di(propan-2-yl)guanidine.
What is the SMILES notation for 2-cyano-1,1-di(propan-2-yl)guanidine?
The canonical SMILES for 2-cyano-1,1-di(propan-2-yl)guanidine is CC(C)N(/C(N)=N/C#N)C(C)C.
What is the InChIKey of 2-cyano-1,1-di(propan-2-yl)guanidine?
The InChIKey is BFHHDUVQQHFLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4/c1-6(2)12(7(3)4)8(10)11-5-9/h6-7H,1-4H3,(H2,10,11).
What are the key properties of 2-cyano-1,1-di(propan-2-yl)guanidine?
2-cyano-1,1-di(propan-2-yl)guanidine has a molecular weight of 168.24 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1,1-di(propan-2-yl)guanidine is sourced from PubChem (CID 11252236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).