2-tert-butyl-1-cyano-3-(2,6-dichloro-3-pyridinyl)guanidine

C11H13Cl2N5 — CID 3050758

IUPAC2-tert-butyl-1-cyano-3-(2,6-dichloro-3-pyridinyl)guanidine
SMILESCC(C)(C)/N=C(\NC#N)Nc1ccc(Cl)nc1Cl
InChIInChI=1S/C11H13Cl2N5/c1-11(2,3)18-10(15-6-14)16-7-4-5-8(12)17-9(7)13/h4-5H,1-3H3,(H2,15,16,18)
InChIKeyFEZIBYRCYFFLNN-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.03
Rot. Bonds1

About 2-tert-butyl-1-cyano-3-(2,6-dichloro-3-pyridinyl)guanidine

2-tert-butyl-1-cyano-3-(2,6-dichloro-3-pyridinyl)guanidine (PubChem CID 3050758) has the molecular formula C11H13Cl2N5 and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-tert-butyl-1-cyano-3-(2,6-dichloro-3-pyridinyl)guanidine.

Molecular Properties

Compound Name2-tert-butyl-1-cyano-3-(2,6-dichloro-3-pyridinyl)guanidine
PubChem CID3050758
Molecular FormulaC11H13Cl2N5
Molecular Weight286.17 g/mol
Exact Mass285.05
IUPAC Name2-tert-butyl-1-cyano-3-(2,6-dichloro-3-pyridinyl)guanidine
SMILESCC(C)(C)/N=C(\NC#N)Nc1ccc(Cl)nc1Cl
InChIInChI=1S/C11H13Cl2N5/c1-11(2,3)18-10(15-6-14)16-7-4-5-8(12)17-9(7)13/h4-5H,1-3H3,(H2,15,16,18)
InChIKeyFEZIBYRCYFFLNN-UHFFFAOYSA-N
XLogP3.03
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.03
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 2-tert-butyl-1-cyano-3-(2,6-dichloro-3-pyridinyl)guanidine?
The IUPAC name of 2-tert-butyl-1-cyano-3-(2,6-dichloro-3-pyridinyl)guanidine (CID 3050758) is 2-tert-butyl-1-cyano-3-(2,6-dichloro-3-pyridinyl)guanidine.
What is the SMILES notation for 2-tert-butyl-1-cyano-3-(2,6-dichloro-3-pyridinyl)guanidine?
The canonical SMILES for 2-tert-butyl-1-cyano-3-(2,6-dichloro-3-pyridinyl)guanidine is CC(C)(C)/N=C(\NC#N)Nc1ccc(Cl)nc1Cl.
What is the InChIKey of 2-tert-butyl-1-cyano-3-(2,6-dichloro-3-pyridinyl)guanidine?
The InChIKey is FEZIBYRCYFFLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N5/c1-11(2,3)18-10(15-6-14)16-7-4-5-8(12)17-9(7)13/h4-5H,1-3H3,(H2,15,16,18).
What are the key properties of 2-tert-butyl-1-cyano-3-(2,6-dichloro-3-pyridinyl)guanidine?
2-tert-butyl-1-cyano-3-(2,6-dichloro-3-pyridinyl)guanidine has a molecular weight of 286.17 g/mol, XLogP of 3.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-cyano-3-(2,6-dichloro-3-pyridinyl)guanidine is sourced from PubChem (CID 3050758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).