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

C16H16N2O4 — CID 9346662

IUPAC[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCc1ccccc1CNC(=O)COC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C16H16N2O4/c1-12-4-2-3-5-14(12)10-17-15(19)11-22-16(20)13-6-8-18(21)9-7-13/h2-9H,10-11H2,1H3,(H,17,19)
InChIKeyLWVGZPSYBNOQAA-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.10
Rot. Bonds5

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

[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 9346662) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID9346662
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCc1ccccc1CNC(=O)COC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C16H16N2O4/c1-12-4-2-3-5-14(12)10-17-15(19)11-22-16(20)13-6-8-18(21)9-7-13/h2-9H,10-11H2,1H3,(H,17,19)
InChIKeyLWVGZPSYBNOQAA-UHFFFAOYSA-N
XLogP1.10
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.10
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

[2-(benzylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834058
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 40722597
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8568399
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203339
[2-(2-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2418106
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346632
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 2-methylbenzoate
CID 46860420
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 9344823
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203446
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8579374
2-ethoxy-N-[(2-methylphenyl)methyl]acetamide
CID 60646213
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18201736

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 9346662) is [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is Cc1ccccc1CNC(=O)COC(=O)c1cc[n+]([O-])cc1.
What is the InChIKey of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is LWVGZPSYBNOQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-12-4-2-3-5-14(12)10-17-15(19)11-22-16(20)13-6-8-18(21)9-7-13/h2-9H,10-11H2,1H3,(H,17,19).
What are the key properties of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 300.31 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 9346662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).