1-cyano-3-cyclohexyl-2-methylguanidine

C9H16N4 — CID 10535385

IUPAC1-cyano-3-cyclohexyl-2-methylguanidine
SMILESC/N=C(\NC#N)NC1CCCCC1
InChIInChI=1S/C9H16N4/c1-11-9(12-7-10)13-8-5-3-2-4-6-8/h8H,2-6H2,1H3,(H2,11,12,13)
InChIKeyOMPPBRXIVCRIMP-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.97
Rot. Bonds1

About 1-cyano-3-cyclohexyl-2-methylguanidine

1-cyano-3-cyclohexyl-2-methylguanidine (PubChem CID 10535385) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-cyano-3-cyclohexyl-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-3-cyclohexyl-2-methylguanidine
PubChem CID10535385
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name1-cyano-3-cyclohexyl-2-methylguanidine
SMILESC/N=C(\NC#N)NC1CCCCC1
InChIInChI=1S/C9H16N4/c1-11-9(12-7-10)13-8-5-3-2-4-6-8/h8H,2-6H2,1H3,(H2,11,12,13)
InChIKeyOMPPBRXIVCRIMP-UHFFFAOYSA-N
XLogP0.97
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-cyano-3-cyclohexyl-2-methylguanidine?
The IUPAC name of 1-cyano-3-cyclohexyl-2-methylguanidine (CID 10535385) is 1-cyano-3-cyclohexyl-2-methylguanidine.
What is the SMILES notation for 1-cyano-3-cyclohexyl-2-methylguanidine?
The canonical SMILES for 1-cyano-3-cyclohexyl-2-methylguanidine is C/N=C(\NC#N)NC1CCCCC1.
What is the InChIKey of 1-cyano-3-cyclohexyl-2-methylguanidine?
The InChIKey is OMPPBRXIVCRIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-11-9(12-7-10)13-8-5-3-2-4-6-8/h8H,2-6H2,1H3,(H2,11,12,13).
What are the key properties of 1-cyano-3-cyclohexyl-2-methylguanidine?
1-cyano-3-cyclohexyl-2-methylguanidine has a molecular weight of 180.25 g/mol, XLogP of 0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-cyclohexyl-2-methylguanidine is sourced from PubChem (CID 10535385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).