5-chloro-1-methoxy-6-methylpyridin-1-ium-3-carbonitrile

C8H8ClN2O+ — CID 171649310

IUPAC5-chloro-1-methoxy-6-methylpyridin-1-ium-3-carbonitrile
SMILESCO[n+]1cc(C#N)cc(Cl)c1C
InChIInChI=1S/C8H8ClN2O/c1-6-8(9)3-7(4-10)5-11(6)12-2/h3,5H,1-2H3/q+1
InChIKeyZCBZQGYLTGEQHE-UHFFFAOYSA-N
MW183.62 g/mol
LogP0.87
Rot. Bonds1

About 5-chloro-1-methoxy-6-methylpyridin-1-ium-3-carbonitrile

5-chloro-1-methoxy-6-methylpyridin-1-ium-3-carbonitrile (PubChem CID 171649310) has the molecular formula C8H8ClN2O+ and a molecular weight of 183.62 g/mol. Its IUPAC name is 5-chloro-1-methoxy-6-methylpyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-1-methoxy-6-methylpyridin-1-ium-3-carbonitrile
PubChem CID171649310
Molecular FormulaC8H8ClN2O+
Molecular Weight183.62 g/mol
Exact Mass183.03
IUPAC Name5-chloro-1-methoxy-6-methylpyridin-1-ium-3-carbonitrile
SMILESCO[n+]1cc(C#N)cc(Cl)c1C
InChIInChI=1S/C8H8ClN2O/c1-6-8(9)3-7(4-10)5-11(6)12-2/h3,5H,1-2H3/q+1
InChIKeyZCBZQGYLTGEQHE-UHFFFAOYSA-N
XLogP0.87
TPSA36.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.62
LogP ≤ 50.87
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

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CID 90227177
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3-chloro-4-methyl-5-(methylamino)benzonitrile
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1-amino-5-methylpyridin-1-ium-3-carbonitrile
CID 151808297
4-chloro-3-(4-methoxyphenyl)benzonitrile
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3-chloro-4-(2-chloro-5-methoxyanilino)benzonitrile
CID 55194800
3-chloro-4-(4-fluoro-2-methoxyphenoxy)benzonitrile
CID 11644815
3-chloro-4-(2,5-dimethylpyrrol-1-yl)benzonitrile
CID 107808307
4-[3-(4-chloro-3-methylphenoxy)propoxy]benzonitrile
CID 43289616
ethyl 3-chloro-5-cyano-2-formylbenzoate
CID 134650924
3-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile
CID 55225111

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methoxy-6-methylpyridin-1-ium-3-carbonitrile?
The IUPAC name of 5-chloro-1-methoxy-6-methylpyridin-1-ium-3-carbonitrile (CID 171649310) is 5-chloro-1-methoxy-6-methylpyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 5-chloro-1-methoxy-6-methylpyridin-1-ium-3-carbonitrile?
The canonical SMILES for 5-chloro-1-methoxy-6-methylpyridin-1-ium-3-carbonitrile is CO[n+]1cc(C#N)cc(Cl)c1C.
What is the InChIKey of 5-chloro-1-methoxy-6-methylpyridin-1-ium-3-carbonitrile?
The InChIKey is ZCBZQGYLTGEQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN2O/c1-6-8(9)3-7(4-10)5-11(6)12-2/h3,5H,1-2H3/q+1.
What are the key properties of 5-chloro-1-methoxy-6-methylpyridin-1-ium-3-carbonitrile?
5-chloro-1-methoxy-6-methylpyridin-1-ium-3-carbonitrile has a molecular weight of 183.62 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methoxy-6-methylpyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 171649310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).