[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate

C14H10ClN3O6 — CID 3659548

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
SMILESO=C(COC(=O)c1ccc[n+]([O-])c1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H10ClN3O6/c15-11-6-10(18(22)23)3-4-12(11)16-13(19)8-24-14(20)9-2-1-5-17(21)7-9/h1-7H,8H2,(H,16,19)
InChIKeyNKIPVDSATFHILU-UHFFFAOYSA-N
MW351.70 g/mol
LogP1.68
Rot. Bonds5

About [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate (PubChem CID 3659548) has the molecular formula C14H10ClN3O6 and a molecular weight of 351.70 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
PubChem CID3659548
Molecular FormulaC14H10ClN3O6
Molecular Weight351.70 g/mol
Exact Mass351.03
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
SMILESO=C(COC(=O)c1ccc[n+]([O-])c1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H10ClN3O6/c15-11-6-10(18(22)23)3-4-12(11)16-13(19)8-24-14(20)9-2-1-5-17(21)7-9/h1-7H,8H2,(H,16,19)
InChIKeyNKIPVDSATFHILU-UHFFFAOYSA-N
XLogP1.68
TPSA125.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.70
LogP ≤ 51.68
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

{[(4-Fluorophenyl)methyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 2099259
[Phenyl(propan-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 2371306
Methyl 2-[2-(6-chloropyridine-3-carbonyloxy)acetamido]acetate
CID 2423776
[(4-Cyanophenyl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 2428126
[2-(Tert-butylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2432404
[1-(Tert-butylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 3227640
[2-(4-Nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 3951109
[2-[4-Nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
CID 3997482
[(4-Phenylbutan-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 4142818
Nicotinic acid (3-chloro-phenylcarbamoyl)-methyl ester
CID 653526
Nicotinic acid (4-fluoro-phenylcarbamoyl)-methyl ester
CID 656057
[(2,5-Dichlorophenyl)carbamoyl]methyl 2-aminopyridine-3-carboxylate
CID 2341222

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate (CID 3659548) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate is O=C(COC(=O)c1ccc[n+]([O-])c1)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate?
The InChIKey is NKIPVDSATFHILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O6/c15-11-6-10(18(22)23)3-4-12(11)16-13(19)8-24-14(20)9-2-1-5-17(21)7-9/h1-7H,8H2,(H,16,19).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate has a molecular weight of 351.70 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate is sourced from PubChem (CID 3659548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).