1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium

C14H13ClNO2+ — CID 2804478

IUPAC1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium
SMILESClc1cc2c(c(C[n+]3ccccc3)c1)OCOC2
InChIInChI=1S/C14H13ClNO2/c15-13-6-11(8-16-4-2-1-3-5-16)14-12(7-13)9-17-10-18-14/h1-7H,8-10H2/q+1
InChIKeyKHWLRAWQSWKUDA-UHFFFAOYSA-N
MW262.72 g/mol
LogP2.54
Rot. Bonds2

About 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium

1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium (PubChem CID 2804478) has the molecular formula C14H13ClNO2+ and a molecular weight of 262.72 g/mol. Its IUPAC name is 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium.

Molecular Properties

Compound Name1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium
PubChem CID2804478
Molecular FormulaC14H13ClNO2+
Molecular Weight262.72 g/mol
Exact Mass262.06
IUPAC Name1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium
SMILESClc1cc2c(c(C[n+]3ccccc3)c1)OCOC2
InChIInChI=1S/C14H13ClNO2/c15-13-6-11(8-16-4-2-1-3-5-16)14-12(7-13)9-17-10-18-14/h1-7H,8-10H2/q+1
InChIKeyKHWLRAWQSWKUDA-UHFFFAOYSA-N
XLogP2.54
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.72
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dimethylpyridin-1-ium
CID 8828164
(6-chloro-4H-1,3-benzodioxin-8-yl)methanol
CID 16770161
N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methylethanamine
CID 60516856
1-(6-chloro-4H-1,3-benzodioxin-8-yl)propan-2-amine
CID 83893022
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol
CID 62333763
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2-hydroxyethyl)amino]ethanol
CID 60686621
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropan-1-ol
CID 117354002
6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine
CID 165347689
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-diethylazanium chloride
CID 18528283
6-chloro-8-[(2,6-dichlorophenyl)sulfanylmethyl]-4H-1,3-benzodioxine
CID 7466968
8-bromo-6-chloro-4H-1,3-benzodioxine
CID 14520335
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]aniline
CID 2803798

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium?
The IUPAC name of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium (CID 2804478) is 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium.
What is the SMILES notation for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium?
The canonical SMILES for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium is Clc1cc2c(c(C[n+]3ccccc3)c1)OCOC2.
What is the InChIKey of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium?
The InChIKey is KHWLRAWQSWKUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClNO2/c15-13-6-11(8-16-4-2-1-3-5-16)14-12(7-13)9-17-10-18-14/h1-7H,8-10H2/q+1.
What are the key properties of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium?
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium has a molecular weight of 262.72 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium is sourced from PubChem (CID 2804478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).