N-[2-(4-chloroanilino)-2-oxoethyl]-1-oxidopyridin-1-ium-2-carboxamide

C14H12ClN3O3 — CID 60571095

IUPACN-[2-(4-chloroanilino)-2-oxoethyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESO=C(CNC(=O)c1cccc[n+]1[O-])Nc1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN3O3/c15-10-4-6-11(7-5-10)17-13(19)9-16-14(20)12-3-1-2-8-18(12)21/h1-8H,9H2,(H,16,20)(H,17,19)
InChIKeyZAZPJIFJCYIOBE-UHFFFAOYSA-N
MW305.72 g/mol
LogP1.34
Rot. Bonds4

About N-[2-(4-chloroanilino)-2-oxoethyl]-1-oxidopyridin-1-ium-2-carboxamide

N-[2-(4-chloroanilino)-2-oxoethyl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 60571095) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is N-[2-(4-chloroanilino)-2-oxoethyl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chloroanilino)-2-oxoethyl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID60571095
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC NameN-[2-(4-chloroanilino)-2-oxoethyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESO=C(CNC(=O)c1cccc[n+]1[O-])Nc1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN3O3/c15-10-4-6-11(7-5-10)17-13(19)9-16-14(20)12-3-1-2-8-18(12)21/h1-8H,9H2,(H,16,20)(H,17,19)
InChIKeyZAZPJIFJCYIOBE-UHFFFAOYSA-N
XLogP1.34
TPSA85.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-chloro-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
CID 2989490
2-[(4-chlorophenyl)carbamothioylamino]-N-phenylacetamide
CID 87893882
2-(4-chlorophenyl)-N-[2-(4-ethylanilino)-2-oxoethyl]acetamide
CID 112996792
N-[2-(4-chloroanilino)-2-oxoethyl]-2-(2-phenylethyl)benzamide
CID 52741879
N-[2-(4-chloroanilino)-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 112997921
N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(4-chlorophenyl)acetamide
CID 112999737
N-[2-(4-chloroanilino)-2-oxoethyl]-5-methylfuran-2-carboxamide
CID 47109152
N-[4-(dimethylamino)-3-methylphenyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 60508077
(2R)-N-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795576
4-chloro-N-[2-(4-chloroanilino)-2-oxoethyl]pyridine-2-carboxamide
CID 9068732
N-[2-(4-chloroanilino)-2-oxoethyl]-4-methylthiophene-3-carboxamide
CID 122146631
N-[2-(4-chloroanilino)-2-oxoethyl]-3-phenoxypropanamide
CID 112997910

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloroanilino)-2-oxoethyl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[2-(4-chloroanilino)-2-oxoethyl]-1-oxidopyridin-1-ium-2-carboxamide (CID 60571095) is N-[2-(4-chloroanilino)-2-oxoethyl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[2-(4-chloroanilino)-2-oxoethyl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[2-(4-chloroanilino)-2-oxoethyl]-1-oxidopyridin-1-ium-2-carboxamide is O=C(CNC(=O)c1cccc[n+]1[O-])Nc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chloroanilino)-2-oxoethyl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is ZAZPJIFJCYIOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c15-10-4-6-11(7-5-10)17-13(19)9-16-14(20)12-3-1-2-8-18(12)21/h1-8H,9H2,(H,16,20)(H,17,19).
What are the key properties of N-[2-(4-chloroanilino)-2-oxoethyl]-1-oxidopyridin-1-ium-2-carboxamide?
N-[2-(4-chloroanilino)-2-oxoethyl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 305.72 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloroanilino)-2-oxoethyl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 60571095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).