[2-(2-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

C15H14N2O4 — CID 7834041

IUPAC[2-(2-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCc1ccccc1NC(=O)COC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C15H14N2O4/c1-11-4-2-3-5-13(11)16-14(18)10-21-15(19)12-6-8-17(20)9-7-12/h2-9H,10H2,1H3,(H,16,18)
InChIKeyCQHFYCNUFNZIBJ-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.42
Rot. Bonds4

About [2-(2-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-(2-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 7834041) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID7834041
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCc1ccccc1NC(=O)COC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C15H14N2O4/c1-11-4-2-3-5-13(11)16-14(18)10-21-15(19)12-6-8-17(20)9-7-12/h2-9H,10H2,1H3,(H,16,18)
InChIKeyCQHFYCNUFNZIBJ-UHFFFAOYSA-N
XLogP1.42
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzoic acid, 3-((3-pyridinylcarbonyl)amino)-, methyl ester, N-oxide
CID 47522
4-({[2-(Methoxycarbonyl)phenyl]amino}carbonyl)-1-methylpyridinium
CID 837410
Methyl 4-[(1-oxidoisonicotinoyl)amino]benzoate
CID 786467
[2-(4-Methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 847689
[2-(3-Acetylanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 1088687
[2-(2,6-Dichloro-3-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2364959
[2-(Naphthalen-1-ylamino)-2-oxoethyl] pyridine-4-carboxylate
CID 2389272
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2416957
[2-(2-Acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2418106
[2-(2,5-Dimethylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
CID 2429249
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 2452809
[1-[5-(Dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 3298679

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 7834041) is [2-(2-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is Cc1ccccc1NC(=O)COC(=O)c1cc[n+]([O-])cc1.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is CQHFYCNUFNZIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-11-4-2-3-5-13(11)16-14(18)10-21-15(19)12-6-8-17(20)9-7-12/h2-9H,10H2,1H3,(H,16,18).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-(2-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 286.29 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 7834041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).