1-cyano-2-methyl-3-(2H-pyridin-1-ylmethyl)guanidine

C9H13N5 — CID 23171098

IUPAC1-cyano-2-methyl-3-(2H-pyridin-1-ylmethyl)guanidine
SMILESC/N=C(\NC#N)NCN1C=CC=CC1
InChIInChI=1S/C9H13N5/c1-11-9(12-7-10)13-8-14-5-3-2-4-6-14/h2-5H,6,8H2,1H3,(H2,11,12,13)
InChIKeyKWNNKZCQMNTBHJ-UHFFFAOYSA-N
MW191.24 g/mol
LogP-0.02
Rot. Bonds2

About 1-cyano-2-methyl-3-(2H-pyridin-1-ylmethyl)guanidine

1-cyano-2-methyl-3-(2H-pyridin-1-ylmethyl)guanidine (PubChem CID 23171098) has the molecular formula C9H13N5 and a molecular weight of 191.24 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-(2H-pyridin-1-ylmethyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-(2H-pyridin-1-ylmethyl)guanidine
PubChem CID23171098
Molecular FormulaC9H13N5
Molecular Weight191.24 g/mol
Exact Mass191.12
IUPAC Name1-cyano-2-methyl-3-(2H-pyridin-1-ylmethyl)guanidine
SMILESC/N=C(\NC#N)NCN1C=CC=CC1
InChIInChI=1S/C9H13N5/c1-11-9(12-7-10)13-8-14-5-3-2-4-6-14/h2-5H,6,8H2,1H3,(H2,11,12,13)
InChIKeyKWNNKZCQMNTBHJ-UHFFFAOYSA-N
XLogP-0.02
TPSA63.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.24
LogP ≤ 5-0.02
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-(2H-pyridin-1-ylmethyl)guanidine?
The IUPAC name of 1-cyano-2-methyl-3-(2H-pyridin-1-ylmethyl)guanidine (CID 23171098) is 1-cyano-2-methyl-3-(2H-pyridin-1-ylmethyl)guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-(2H-pyridin-1-ylmethyl)guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-(2H-pyridin-1-ylmethyl)guanidine is C/N=C(\NC#N)NCN1C=CC=CC1.
What is the InChIKey of 1-cyano-2-methyl-3-(2H-pyridin-1-ylmethyl)guanidine?
The InChIKey is KWNNKZCQMNTBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5/c1-11-9(12-7-10)13-8-14-5-3-2-4-6-14/h2-5H,6,8H2,1H3,(H2,11,12,13).
What are the key properties of 1-cyano-2-methyl-3-(2H-pyridin-1-ylmethyl)guanidine?
1-cyano-2-methyl-3-(2H-pyridin-1-ylmethyl)guanidine has a molecular weight of 191.24 g/mol, XLogP of -0.02, 2 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-(2H-pyridin-1-ylmethyl)guanidine is sourced from PubChem (CID 23171098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).