(2,3-dimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate

C16H18NO3+ — CID 139777906

IUPAC(2,3-dimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate
SMILESCCO[n+]1ccccc1C(=O)Oc1cccc(C)c1C
InChIInChI=1S/C16H18NO3/c1-4-19-17-11-6-5-9-14(17)16(18)20-15-10-7-8-12(2)13(15)3/h5-11H,4H2,1-3H3/q+1
InChIKeyKJFZZAXTCBIFAI-UHFFFAOYSA-N
MW272.32 g/mol
LogP2.26
Rot. Bonds4

About (2,3-dimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate

(2,3-dimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate (PubChem CID 139777906) has the molecular formula C16H18NO3+ and a molecular weight of 272.32 g/mol. Its IUPAC name is (2,3-dimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name(2,3-dimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate
PubChem CID139777906
Molecular FormulaC16H18NO3+
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC Name(2,3-dimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate
SMILESCCO[n+]1ccccc1C(=O)Oc1cccc(C)c1C
InChIInChI=1S/C16H18NO3/c1-4-19-17-11-6-5-9-14(17)16(18)20-15-10-7-8-12(2)13(15)3/h5-11H,4H2,1-3H3/q+1
InChIKeyKJFZZAXTCBIFAI-UHFFFAOYSA-N
XLogP2.26
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-trimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate
CID 139778107
bis(2,3-dimethylphenyl) carbonate
CID 23435013
(2,3-dimethylphenyl) N-ethylcarbamate
CID 127545689
(2,3-dimethylphenyl) 4-phenylbenzoate
CID 1228166
(2,3-dimethylphenyl) 4-fluorobenzoate
CID 837549
4-O-(2,3-dimethylphenyl) 1-O-(2-fluorophenyl) butanedioate
CID 91733507
ethyl 3-(2,3-dimethylphenoxy)but-2-enoate
CID 66894790
bis(2,3-dimethylphenyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 142747983
(2,3-dimethylphenyl) (2-propylphenyl) carbonate
CID 67179085
bis(2,3-dimethylphenyl) decanedioate
CID 91711524
4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate
CID 94263255
(2,3-dimethylphenyl) 4-tert-butylbenzoate
CID 4927352

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate?
The IUPAC name of (2,3-dimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate (CID 139777906) is (2,3-dimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate.
What is the SMILES notation for (2,3-dimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate?
The canonical SMILES for (2,3-dimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate is CCO[n+]1ccccc1C(=O)Oc1cccc(C)c1C.
What is the InChIKey of (2,3-dimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate?
The InChIKey is KJFZZAXTCBIFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18NO3/c1-4-19-17-11-6-5-9-14(17)16(18)20-15-10-7-8-12(2)13(15)3/h5-11H,4H2,1-3H3/q+1.
What are the key properties of (2,3-dimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate?
(2,3-dimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate has a molecular weight of 272.32 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate is sourced from PubChem (CID 139777906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).