2,4-dichloro-6-(pyrrolidin-1-ium-1-ylidenemethoxy)-1,3,5-triazine

C8H9Cl2N4O+ — CID 175667800

IUPAC2,4-dichloro-6-(pyrrolidin-1-ium-1-ylidenemethoxy)-1,3,5-triazine
SMILESClc1nc(Cl)nc(OC=[N+]2CCCC2)n1
InChIInChI=1S/C8H9Cl2N4O/c9-6-11-7(10)13-8(12-6)15-5-14-3-1-2-4-14/h5H,1-4H2/q+1
InChIKeyPKSDDYLEBRGWGQ-UHFFFAOYSA-N
MW248.09 g/mol
LogP1.39
Rot. Bonds2

About 2,4-dichloro-6-(pyrrolidin-1-ium-1-ylidenemethoxy)-1,3,5-triazine

2,4-dichloro-6-(pyrrolidin-1-ium-1-ylidenemethoxy)-1,3,5-triazine (PubChem CID 175667800) has the molecular formula C8H9Cl2N4O+ and a molecular weight of 248.09 g/mol. Its IUPAC name is 2,4-dichloro-6-(pyrrolidin-1-ium-1-ylidenemethoxy)-1,3,5-triazine.

Molecular Properties

Compound Name2,4-dichloro-6-(pyrrolidin-1-ium-1-ylidenemethoxy)-1,3,5-triazine
PubChem CID175667800
Molecular FormulaC8H9Cl2N4O+
Molecular Weight248.09 g/mol
Exact Mass247.01
IUPAC Name2,4-dichloro-6-(pyrrolidin-1-ium-1-ylidenemethoxy)-1,3,5-triazine
SMILESClc1nc(Cl)nc(OC=[N+]2CCCC2)n1
InChIInChI=1S/C8H9Cl2N4O/c9-6-11-7(10)13-8(12-6)15-5-14-3-1-2-4-14/h5H,1-4H2/q+1
InChIKeyPKSDDYLEBRGWGQ-UHFFFAOYSA-N
XLogP1.39
TPSA50.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.09
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-(pyrrolidin-1-ium-1-ylidenemethoxy)-1,3,5-triazine?
The IUPAC name of 2,4-dichloro-6-(pyrrolidin-1-ium-1-ylidenemethoxy)-1,3,5-triazine (CID 175667800) is 2,4-dichloro-6-(pyrrolidin-1-ium-1-ylidenemethoxy)-1,3,5-triazine.
What is the SMILES notation for 2,4-dichloro-6-(pyrrolidin-1-ium-1-ylidenemethoxy)-1,3,5-triazine?
The canonical SMILES for 2,4-dichloro-6-(pyrrolidin-1-ium-1-ylidenemethoxy)-1,3,5-triazine is Clc1nc(Cl)nc(OC=[N+]2CCCC2)n1.
What is the InChIKey of 2,4-dichloro-6-(pyrrolidin-1-ium-1-ylidenemethoxy)-1,3,5-triazine?
The InChIKey is PKSDDYLEBRGWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2N4O/c9-6-11-7(10)13-8(12-6)15-5-14-3-1-2-4-14/h5H,1-4H2/q+1.
What are the key properties of 2,4-dichloro-6-(pyrrolidin-1-ium-1-ylidenemethoxy)-1,3,5-triazine?
2,4-dichloro-6-(pyrrolidin-1-ium-1-ylidenemethoxy)-1,3,5-triazine has a molecular weight of 248.09 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-(pyrrolidin-1-ium-1-ylidenemethoxy)-1,3,5-triazine is sourced from PubChem (CID 175667800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).