1-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)methanimine

C13H9ClN2O2 — CID 6611674

IUPAC1-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)methanimine
SMILESClc1ccc(/N=C/c2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C13H9ClN2O2/c14-10-2-4-13(16-7-10)15-6-9-1-3-11-12(5-9)18-8-17-11/h1-7H,8H2/b15-6+
InChIKeyRMSCMRISJABZPG-GIDUJCDVSA-N
MW260.68 g/mol
LogP3.21
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)methanimine

1-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)methanimine (PubChem CID 6611674) has the molecular formula C13H9ClN2O2 and a molecular weight of 260.68 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)methanimine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)methanimine
PubChem CID6611674
Molecular FormulaC13H9ClN2O2
Molecular Weight260.68 g/mol
Exact Mass260.04
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)methanimine
SMILESClc1ccc(/N=C/c2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C13H9ClN2O2/c14-10-2-4-13(16-7-10)15-6-9-1-3-11-12(5-9)18-8-17-11/h1-7H,8H2/b15-6+
InChIKeyRMSCMRISJABZPG-GIDUJCDVSA-N
XLogP3.21
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)methanimine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)methanimine (CID 6611674) is 1-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)methanimine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)methanimine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)methanimine is Clc1ccc(/N=C/c2ccc3c(c2)OCO3)nc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)methanimine?
The InChIKey is RMSCMRISJABZPG-GIDUJCDVSA-N. The full InChI is InChI=1S/C13H9ClN2O2/c14-10-2-4-13(16-7-10)15-6-9-1-3-11-12(5-9)18-8-17-11/h1-7H,8H2/b15-6+.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)methanimine?
1-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)methanimine has a molecular weight of 260.68 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)methanimine is sourced from PubChem (CID 6611674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).