(2,6-dimethylpyridin-1-ium-4-yl) benzoate chloride

C14H14ClNO2 — CID 44889572

IUPAC(2,6-dimethylpyridin-1-ium-4-yl) benzoate chloride
SMILESCc1cc(OC(=O)c2ccccc2)cc(C)[nH+]1.[Cl-]
InChIInChI=1S/C14H13NO2.ClH/c1-10-8-13(9-11(2)15-10)17-14(16)12-6-4-3-5-7-12;/h3-9H,1-2H3;1H
InChIKeyIBYDTHJGOZGQHP-UHFFFAOYSA-N
MW263.72 g/mol
LogP-0.66
Rot. Bonds2

About (2,6-dimethylpyridin-1-ium-4-yl) benzoate chloride

(2,6-dimethylpyridin-1-ium-4-yl) benzoate chloride (PubChem CID 44889572) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is (2,6-dimethylpyridin-1-ium-4-yl) benzoate chloride.

Molecular Properties

Compound Name(2,6-dimethylpyridin-1-ium-4-yl) benzoate chloride
PubChem CID44889572
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Name(2,6-dimethylpyridin-1-ium-4-yl) benzoate chloride
SMILESCc1cc(OC(=O)c2ccccc2)cc(C)[nH+]1.[Cl-]
InChIInChI=1S/C14H13NO2.ClH/c1-10-8-13(9-11(2)15-10)17-14(16)12-6-4-3-5-7-12;/h3-9H,1-2H3;1H
InChIKeyIBYDTHJGOZGQHP-UHFFFAOYSA-N
XLogP-0.66
TPSA40.44 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzoyloxy-5-methylbenzoic acid
CID 54219565
formaldehyde;(4-methylphenyl) benzoate
CID 143467602
(4,6-dimethylpyrimidin-2-yl) benzoate
CID 835169
(3,4-dimethoxy-5-methylphenyl) benzoate
CID 71511932
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
CID 22982979
cobalt(2+);phenyl benzoate;diacetate
CID 163661272
(1-methylpyridin-1-ium-4-yl) benzoate
CID 10042923
(Z)-but-2-enedioic acid;phenyl benzoate
CID 172830010
phenyl benzoate;sulfuryl dichloride
CID 162241119
(2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl) benzoate
CID 23741616

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylpyridin-1-ium-4-yl) benzoate chloride?
The IUPAC name of (2,6-dimethylpyridin-1-ium-4-yl) benzoate chloride (CID 44889572) is (2,6-dimethylpyridin-1-ium-4-yl) benzoate chloride.
What is the SMILES notation for (2,6-dimethylpyridin-1-ium-4-yl) benzoate chloride?
The canonical SMILES for (2,6-dimethylpyridin-1-ium-4-yl) benzoate chloride is Cc1cc(OC(=O)c2ccccc2)cc(C)[nH+]1.[Cl-].
What is the InChIKey of (2,6-dimethylpyridin-1-ium-4-yl) benzoate chloride?
The InChIKey is IBYDTHJGOZGQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2.ClH/c1-10-8-13(9-11(2)15-10)17-14(16)12-6-4-3-5-7-12;/h3-9H,1-2H3;1H.
What are the key properties of (2,6-dimethylpyridin-1-ium-4-yl) benzoate chloride?
(2,6-dimethylpyridin-1-ium-4-yl) benzoate chloride has a molecular weight of 263.72 g/mol, XLogP of -0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylpyridin-1-ium-4-yl) benzoate chloride is sourced from PubChem (CID 44889572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).