2-cyano-1-methyl-1-(2H-pyridin-1-ylmethyl)guanidine

C9H13N5 — CID 19989950

IUPAC2-cyano-1-methyl-1-(2H-pyridin-1-ylmethyl)guanidine
SMILESCN(CN1C=CC=CC1)/C(N)=N/C#N
InChIInChI=1S/C9H13N5/c1-13(9(11)12-7-10)8-14-5-3-2-4-6-14/h2-5H,6,8H2,1H3,(H2,11,12)
InChIKeyUPJFVVQUIHNTID-UHFFFAOYSA-N
MW191.24 g/mol
LogP0.06
Rot. Bonds2

About 2-cyano-1-methyl-1-(2H-pyridin-1-ylmethyl)guanidine

2-cyano-1-methyl-1-(2H-pyridin-1-ylmethyl)guanidine (PubChem CID 19989950) has the molecular formula C9H13N5 and a molecular weight of 191.24 g/mol. Its IUPAC name is 2-cyano-1-methyl-1-(2H-pyridin-1-ylmethyl)guanidine.

Molecular Properties

Compound Name2-cyano-1-methyl-1-(2H-pyridin-1-ylmethyl)guanidine
PubChem CID19989950
Molecular FormulaC9H13N5
Molecular Weight191.24 g/mol
Exact Mass191.12
IUPAC Name2-cyano-1-methyl-1-(2H-pyridin-1-ylmethyl)guanidine
SMILESCN(CN1C=CC=CC1)/C(N)=N/C#N
InChIInChI=1S/C9H13N5/c1-13(9(11)12-7-10)8-14-5-3-2-4-6-14/h2-5H,6,8H2,1H3,(H2,11,12)
InChIKeyUPJFVVQUIHNTID-UHFFFAOYSA-N
XLogP0.06
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.24
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-1-(2H-pyridin-1-ylmethyl)guanidine?
The IUPAC name of 2-cyano-1-methyl-1-(2H-pyridin-1-ylmethyl)guanidine (CID 19989950) is 2-cyano-1-methyl-1-(2H-pyridin-1-ylmethyl)guanidine.
What is the SMILES notation for 2-cyano-1-methyl-1-(2H-pyridin-1-ylmethyl)guanidine?
The canonical SMILES for 2-cyano-1-methyl-1-(2H-pyridin-1-ylmethyl)guanidine is CN(CN1C=CC=CC1)/C(N)=N/C#N.
What is the InChIKey of 2-cyano-1-methyl-1-(2H-pyridin-1-ylmethyl)guanidine?
The InChIKey is UPJFVVQUIHNTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5/c1-13(9(11)12-7-10)8-14-5-3-2-4-6-14/h2-5H,6,8H2,1H3,(H2,11,12).
What are the key properties of 2-cyano-1-methyl-1-(2H-pyridin-1-ylmethyl)guanidine?
2-cyano-1-methyl-1-(2H-pyridin-1-ylmethyl)guanidine has a molecular weight of 191.24 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1-methyl-1-(2H-pyridin-1-ylmethyl)guanidine is sourced from PubChem (CID 19989950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).