2-[6-(chloromethyl)-3-pyridinyl]guanidine

C7H9ClN4 — CID 141483422

IUPAC2-[6-(chloromethyl)-3-pyridinyl]guanidine
SMILESNC(N)=Nc1ccc(CCl)nc1
InChIInChI=1S/C7H9ClN4/c8-3-5-1-2-6(4-11-5)12-7(9)10/h1-2,4H,3H2,(H4,9,10,12)
InChIKeyPHLARSUYGVVTOO-UHFFFAOYSA-N
MW184.63 g/mol
LogP0.73
Rot. Bonds2

About 2-[6-(chloromethyl)-3-pyridinyl]guanidine

2-[6-(chloromethyl)-3-pyridinyl]guanidine (PubChem CID 141483422) has the molecular formula C7H9ClN4 and a molecular weight of 184.63 g/mol. Its IUPAC name is 2-[6-(chloromethyl)-3-pyridinyl]guanidine.

Molecular Properties

Compound Name2-[6-(chloromethyl)-3-pyridinyl]guanidine
PubChem CID141483422
Molecular FormulaC7H9ClN4
Molecular Weight184.63 g/mol
Exact Mass184.05
IUPAC Name2-[6-(chloromethyl)-3-pyridinyl]guanidine
SMILESNC(N)=Nc1ccc(CCl)nc1
InChIInChI=1S/C7H9ClN4/c8-3-5-1-2-6(4-11-5)12-7(9)10/h1-2,4H,3H2,(H4,9,10,12)
InChIKeyPHLARSUYGVVTOO-UHFFFAOYSA-N
XLogP0.73
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.63
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[6-(chloromethyl)-3-pyridinyl]guanidine?
The IUPAC name of 2-[6-(chloromethyl)-3-pyridinyl]guanidine (CID 141483422) is 2-[6-(chloromethyl)-3-pyridinyl]guanidine.
What is the SMILES notation for 2-[6-(chloromethyl)-3-pyridinyl]guanidine?
The canonical SMILES for 2-[6-(chloromethyl)-3-pyridinyl]guanidine is NC(N)=Nc1ccc(CCl)nc1.
What is the InChIKey of 2-[6-(chloromethyl)-3-pyridinyl]guanidine?
The InChIKey is PHLARSUYGVVTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN4/c8-3-5-1-2-6(4-11-5)12-7(9)10/h1-2,4H,3H2,(H4,9,10,12).
What are the key properties of 2-[6-(chloromethyl)-3-pyridinyl]guanidine?
2-[6-(chloromethyl)-3-pyridinyl]guanidine has a molecular weight of 184.63 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(chloromethyl)-3-pyridinyl]guanidine is sourced from PubChem (CID 141483422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).