[2-(4-methylphenyl)-2-oxoethyl] 2-aminopyridin-1-ium-3-carboxylate

C15H15N2O3+ — CID 2340347

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 2-aminopyridin-1-ium-3-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2ccc[nH+]c2N)cc1
InChIInChI=1S/C15H14N2O3/c1-10-4-6-11(7-5-10)13(18)9-20-15(19)12-3-2-8-17-14(12)16/h2-8H,9H2,1H3,(H2,16,17)/p+1
InChIKeyLURFVAAYWURJOK-UHFFFAOYSA-O
MW271.30 g/mol
LogP1.43
Rot. Bonds4

About [2-(4-methylphenyl)-2-oxoethyl] 2-aminopyridin-1-ium-3-carboxylate

[2-(4-methylphenyl)-2-oxoethyl] 2-aminopyridin-1-ium-3-carboxylate (PubChem CID 2340347) has the molecular formula C15H15N2O3+ and a molecular weight of 271.30 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 2-aminopyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 2-aminopyridin-1-ium-3-carboxylate
PubChem CID2340347
Molecular FormulaC15H15N2O3+
Molecular Weight271.30 g/mol
Exact Mass271.11
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 2-aminopyridin-1-ium-3-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2ccc[nH+]c2N)cc1
InChIInChI=1S/C15H14N2O3/c1-10-4-6-11(7-5-10)13(18)9-20-15(19)12-3-2-8-17-14(12)16/h2-8H,9H2,1H3,(H2,16,17)/p+1
InChIKeyLURFVAAYWURJOK-UHFFFAOYSA-O
XLogP1.43
TPSA83.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-methylphenyl)-2-oxoethyl] 2-acetamidobenzoate
CID 955166
[2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate
CID 789329
[2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 902784
[2-(4-methylphenyl)-2-oxoethyl] 3,3-diphenylpropanoate
CID 23821920
[2-(4-methylphenyl)-2-oxoethyl] 2-[2-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126186063
[2-(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-nitrobenzoate
CID 31805255
[2-(4-methylphenyl)-2-oxoethyl] 4-ethenylbenzoate
CID 139830728
(2-amino-2-oxoethyl) 2-(4-methylbenzoyl)benzoate
CID 2370634
[2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate
CID 70191782
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 5076248
[2-(4-methylphenyl)-2-oxoethyl] 2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124776225
[2-(4-methylphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124723282

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-aminopyridin-1-ium-3-carboxylate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-aminopyridin-1-ium-3-carboxylate (CID 2340347) is [2-(4-methylphenyl)-2-oxoethyl] 2-aminopyridin-1-ium-3-carboxylate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 2-aminopyridin-1-ium-3-carboxylate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 2-aminopyridin-1-ium-3-carboxylate is Cc1ccc(C(=O)COC(=O)c2ccc[nH+]c2N)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 2-aminopyridin-1-ium-3-carboxylate?
The InChIKey is LURFVAAYWURJOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H14N2O3/c1-10-4-6-11(7-5-10)13(18)9-20-15(19)12-3-2-8-17-14(12)16/h2-8H,9H2,1H3,(H2,16,17)/p+1.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 2-aminopyridin-1-ium-3-carboxylate?
[2-(4-methylphenyl)-2-oxoethyl] 2-aminopyridin-1-ium-3-carboxylate has a molecular weight of 271.30 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 2-aminopyridin-1-ium-3-carboxylate is sourced from PubChem (CID 2340347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).