1-cyano-2-methyl-3-pyridin-3-ylguanidine

C8H9N5 — CID 3050750

IUPAC1-cyano-2-methyl-3-pyridin-3-ylguanidine
SMILESC/N=C(\NC#N)Nc1cccnc1
InChIInChI=1S/C8H9N5/c1-10-8(12-6-9)13-7-3-2-4-11-5-7/h2-5H,1H3,(H2,10,12,13)
InChIKeyXQVLSVGTENBRFH-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.55
Rot. Bonds1

About 1-cyano-2-methyl-3-pyridin-3-ylguanidine

1-cyano-2-methyl-3-pyridin-3-ylguanidine (PubChem CID 3050750) has the molecular formula C8H9N5 and a molecular weight of 175.19 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-pyridin-3-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-pyridin-3-ylguanidine
PubChem CID3050750
Molecular FormulaC8H9N5
Molecular Weight175.19 g/mol
Exact Mass175.09
IUPAC Name1-cyano-2-methyl-3-pyridin-3-ylguanidine
SMILESC/N=C(\NC#N)Nc1cccnc1
InChIInChI=1S/C8H9N5/c1-10-8(12-6-9)13-7-3-2-4-11-5-7/h2-5H,1H3,(H2,10,12,13)
InChIKeyXQVLSVGTENBRFH-UHFFFAOYSA-N
XLogP0.55
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.55
H-Bond Donors ≤ 52
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 1-cyano-2-methyl-3-pyridin-3-ylguanidine?
The IUPAC name of 1-cyano-2-methyl-3-pyridin-3-ylguanidine (CID 3050750) is 1-cyano-2-methyl-3-pyridin-3-ylguanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-pyridin-3-ylguanidine?
The canonical SMILES for 1-cyano-2-methyl-3-pyridin-3-ylguanidine is C/N=C(\NC#N)Nc1cccnc1.
What is the InChIKey of 1-cyano-2-methyl-3-pyridin-3-ylguanidine?
The InChIKey is XQVLSVGTENBRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5/c1-10-8(12-6-9)13-7-3-2-4-11-5-7/h2-5H,1H3,(H2,10,12,13).
What are the key properties of 1-cyano-2-methyl-3-pyridin-3-ylguanidine?
1-cyano-2-methyl-3-pyridin-3-ylguanidine has a molecular weight of 175.19 g/mol, XLogP of 0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-pyridin-3-ylguanidine is sourced from PubChem (CID 3050750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).