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

C14H11N3O6 — CID 3951109

IUPAC[2-(4-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11N3O6/c18-13(15-11-1-3-12(4-2-11)17(21)22)9-23-14(19)10-5-7-16(20)8-6-10/h1-8H,9H2,(H,15,18)
InChIKeyTVGJMBKTWCKVOD-UHFFFAOYSA-N
MW317.26 g/mol
LogP1.02
Rot. Bonds5

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

[2-(4-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 3951109) has the molecular formula C14H11N3O6 and a molecular weight of 317.26 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID3951109
Molecular FormulaC14H11N3O6
Molecular Weight317.26 g/mol
Exact Mass317.06
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11N3O6/c18-13(15-11-1-3-12(4-2-11)17(21)22)9-23-14(19)10-5-7-16(20)8-6-10/h1-8H,9H2,(H,15,18)
InChIKeyTVGJMBKTWCKVOD-UHFFFAOYSA-N
XLogP1.02
TPSA125.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[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
[1-(Cyclopentylamino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 3957199
[2-[4-Nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
CID 3997482
[1-(3-Nitroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 4690066
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] pyridine-4-carboxylate
CID 4782638
[2-(4-Nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate
CID 787384
2-(Benzoylamino)ethyl isonicotinate
CID 2174536
3-Nitrobenzyl isonicotinate
CID 891358
[2-Oxo-2-(3-phenylpropylamino)ethyl] pyridine-4-carboxylate
CID 2118169
[2-(2,3-Dichloroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2408058
[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2416357

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 3951109) is [2-(4-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is TVGJMBKTWCKVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O6/c18-13(15-11-1-3-12(4-2-11)17(21)22)9-23-14(19)10-5-7-16(20)8-6-10/h1-8H,9H2,(H,15,18).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-(4-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 317.26 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 3951109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).