N-(1,3-benzodioxol-5-yl)-1-pyridin-4-ylmethanimine;hydrochloride

C13H11ClN2O2 — CID 3058428

IUPACN-(1,3-benzodioxol-5-yl)-1-pyridin-4-ylmethanimine;hydrochloride
SMILESC(=N/c1ccc2c(c1)OCO2)\c1ccncc1.Cl
InChIInChI=1S/C13H10N2O2.ClH/c1-2-12-13(17-9-16-12)7-11(1)15-8-10-3-5-14-6-4-10;/h1-8H,9H2;1H/b15-8+;
InChIKeyKVZACMAJFXOBAW-TWNLEINFSA-N
MW262.70 g/mol
LogP2.98
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-1-pyridin-4-ylmethanimine;hydrochloride

N-(1,3-benzodioxol-5-yl)-1-pyridin-4-ylmethanimine;hydrochloride (PubChem CID 3058428) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-pyridin-4-ylmethanimine;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-pyridin-4-ylmethanimine;hydrochloride
PubChem CID3058428
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-pyridin-4-ylmethanimine;hydrochloride
SMILESC(=N/c1ccc2c(c1)OCO2)\c1ccncc1.Cl
InChIInChI=1S/C13H10N2O2.ClH/c1-2-12-13(17-9-16-12)7-11(1)15-8-10-3-5-14-6-4-10;/h1-8H,9H2;1H/b15-8+;
InChIKeyKVZACMAJFXOBAW-TWNLEINFSA-N
XLogP2.98
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.98
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 N-(1,3-benzodioxol-5-yl)-1-pyridin-4-ylmethanimine;hydrochloride?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-pyridin-4-ylmethanimine;hydrochloride (CID 3058428) is N-(1,3-benzodioxol-5-yl)-1-pyridin-4-ylmethanimine;hydrochloride.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-pyridin-4-ylmethanimine;hydrochloride?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-pyridin-4-ylmethanimine;hydrochloride is C(=N/c1ccc2c(c1)OCO2)\c1ccncc1.Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-pyridin-4-ylmethanimine;hydrochloride?
The InChIKey is KVZACMAJFXOBAW-TWNLEINFSA-N. The full InChI is InChI=1S/C13H10N2O2.ClH/c1-2-12-13(17-9-16-12)7-11(1)15-8-10-3-5-14-6-4-10;/h1-8H,9H2;1H/b15-8+;.
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-pyridin-4-ylmethanimine;hydrochloride?
N-(1,3-benzodioxol-5-yl)-1-pyridin-4-ylmethanimine;hydrochloride has a molecular weight of 262.70 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-pyridin-4-ylmethanimine;hydrochloride is sourced from PubChem (CID 3058428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).