1-(6-chloro-2-pyridinyl)-3-cyano-2-methylguanidine

C8H8ClN5 — CID 19817654

IUPAC1-(6-chloro-2-pyridinyl)-3-cyano-2-methylguanidine
SMILESC/N=C(\NC#N)Nc1cccc(Cl)n1
InChIInChI=1S/C8H8ClN5/c1-11-8(12-5-10)14-7-4-2-3-6(9)13-7/h2-4H,1H3,(H2,11,12,13,14)
InChIKeyCUPWYFQRJUGJJP-UHFFFAOYSA-N
MW209.64 g/mol
LogP1.20
Rot. Bonds1

About 1-(6-chloro-2-pyridinyl)-3-cyano-2-methylguanidine

1-(6-chloro-2-pyridinyl)-3-cyano-2-methylguanidine (PubChem CID 19817654) has the molecular formula C8H8ClN5 and a molecular weight of 209.64 g/mol. Its IUPAC name is 1-(6-chloro-2-pyridinyl)-3-cyano-2-methylguanidine.

Molecular Properties

Compound Name1-(6-chloro-2-pyridinyl)-3-cyano-2-methylguanidine
PubChem CID19817654
Molecular FormulaC8H8ClN5
Molecular Weight209.64 g/mol
Exact Mass209.05
IUPAC Name1-(6-chloro-2-pyridinyl)-3-cyano-2-methylguanidine
SMILESC/N=C(\NC#N)Nc1cccc(Cl)n1
InChIInChI=1S/C8H8ClN5/c1-11-8(12-5-10)14-7-4-2-3-6(9)13-7/h2-4H,1H3,(H2,11,12,13,14)
InChIKeyCUPWYFQRJUGJJP-UHFFFAOYSA-N
XLogP1.20
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.64
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(6-chloro-2-pyridinyl)-3-cyano-2-methylguanidine?
The IUPAC name of 1-(6-chloro-2-pyridinyl)-3-cyano-2-methylguanidine (CID 19817654) is 1-(6-chloro-2-pyridinyl)-3-cyano-2-methylguanidine.
What is the SMILES notation for 1-(6-chloro-2-pyridinyl)-3-cyano-2-methylguanidine?
The canonical SMILES for 1-(6-chloro-2-pyridinyl)-3-cyano-2-methylguanidine is C/N=C(\NC#N)Nc1cccc(Cl)n1.
What is the InChIKey of 1-(6-chloro-2-pyridinyl)-3-cyano-2-methylguanidine?
The InChIKey is CUPWYFQRJUGJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN5/c1-11-8(12-5-10)14-7-4-2-3-6(9)13-7/h2-4H,1H3,(H2,11,12,13,14).
What are the key properties of 1-(6-chloro-2-pyridinyl)-3-cyano-2-methylguanidine?
1-(6-chloro-2-pyridinyl)-3-cyano-2-methylguanidine has a molecular weight of 209.64 g/mol, XLogP of 1.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-pyridinyl)-3-cyano-2-methylguanidine is sourced from PubChem (CID 19817654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).