[2-oxo-2-(propylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate

C12H15N3O5 — CID 7802960

IUPAC[2-oxo-2-(propylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESCCCNC(=O)NC(=O)COC(=O)c1cccc[n+]1[O-]
InChIInChI=1S/C12H15N3O5/c1-2-6-13-12(18)14-10(16)8-20-11(17)9-5-3-4-7-15(9)19/h3-5,7H,2,6,8H2,1H3,(H2,13,14,16,18)
InChIKeyOAZPCOAHWKIWFP-UHFFFAOYSA-N
MW281.27 g/mol
LogP-0.29
Rot. Bonds5

About [2-oxo-2-(propylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate

[2-oxo-2-(propylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 7802960) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is [2-oxo-2-(propylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate
PubChem CID7802960
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name[2-oxo-2-(propylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESCCCNC(=O)NC(=O)COC(=O)c1cccc[n+]1[O-]
InChIInChI=1S/C12H15N3O5/c1-2-6-13-12(18)14-10(16)8-20-11(17)9-5-3-4-7-15(9)19/h3-5,7H,2,6,8H2,1H3,(H2,13,14,16,18)
InChIKeyOAZPCOAHWKIWFP-UHFFFAOYSA-N
XLogP-0.29
TPSA111.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-oxo-2-(propylcarbamoylamino)ethyl] 4-ethylbenzoate
CID 2607035
[2-(4-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803201
[2-oxo-2-(4-phenoxyanilino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803250
[2-oxo-2-(propylcarbamoylamino)ethyl] 1,5-dimethylpyrrole-2-carboxylate
CID 38866405
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-methoxybenzoate
CID 7703073
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 3361667
[2-oxo-2-(propylcarbamoylamino)ethyl] 2,4-dimethylbenzoate
CID 2544060
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(2-fluorophenyl)acetate
CID 7796300
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-(difluoromethoxy)benzoate
CID 2612537
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(4-phenylphenyl)acetate
CID 7704066
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7774259
[2-oxo-2-(propylcarbamoylamino)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2667653

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate (CID 7802960) is [2-oxo-2-(propylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(propylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for [2-oxo-2-(propylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate is CCCNC(=O)NC(=O)COC(=O)c1cccc[n+]1[O-].
What is the InChIKey of [2-oxo-2-(propylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is OAZPCOAHWKIWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-2-6-13-12(18)14-10(16)8-20-11(17)9-5-3-4-7-15(9)19/h3-5,7H,2,6,8H2,1H3,(H2,13,14,16,18).
What are the key properties of [2-oxo-2-(propylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate?
[2-oxo-2-(propylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 281.27 g/mol, XLogP of -0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 7802960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).