N-(2-chloro-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide

C14H13ClN3O3+ — CID 3128676

IUPACN-(2-chloro-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide
SMILESCc1ccc[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C14H12ClN3O3/c1-10-3-2-6-17(8-10)9-14(19)16-13-5-4-11(18(20)21)7-12(13)15/h2-8H,9H2,1H3/p+1
InChIKeyUGSNLUMKMRAPPZ-UHFFFAOYSA-O
MW306.73 g/mol
LogP2.48
Rot. Bonds4

About N-(2-chloro-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide

N-(2-chloro-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide (PubChem CID 3128676) has the molecular formula C14H13ClN3O3+ and a molecular weight of 306.73 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide
PubChem CID3128676
Molecular FormulaC14H13ClN3O3+
Molecular Weight306.73 g/mol
Exact Mass306.06
IUPAC NameN-(2-chloro-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide
SMILESCc1ccc[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C14H12ClN3O3/c1-10-3-2-6-17(8-10)9-14(19)16-13-5-4-11(18(20)21)7-12(13)15/h2-8H,9H2,1H3/p+1
InChIKeyUGSNLUMKMRAPPZ-UHFFFAOYSA-O
XLogP2.48
TPSA76.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.73
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

N-(2-chloro-4-nitrophenyl)-2-(methylamino)acetamide
CID 43218215
N-(2-chloro-4-nitrophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)acetamide
CID 8860917
2-(tert-butylamino)-N-(2-chloro-4-nitrophenyl)acetamide
CID 27150066
N-(2-chloro-4-nitrophenyl)heptanamide
CID 3321854
2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride
CID 88819602
[2-(2-chloroanilino)-2-oxoethyl]-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9037855
N-(2-chloro-4-nitrophenyl)-2-(prop-2-ynylamino)acetamide
CID 78908576
N-(2-chloro-4-methylphenyl)-2-(4-nitrophenyl)acetamide
CID 26264303
N-(2-chloro-4-nitrophenyl)-4-hydroxypentanamide
CID 79200154
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339514
N-(2-chloro-4-nitrophenyl)-4-hydroxybutanamide
CID 79200065
N-[(E)-[2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-2,4-dinitroaniline
CID 98550245

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide (CID 3128676) is N-(2-chloro-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide is Cc1ccc[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide?
The InChIKey is UGSNLUMKMRAPPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H12ClN3O3/c1-10-3-2-6-17(8-10)9-14(19)16-13-5-4-11(18(20)21)7-12(13)15/h2-8H,9H2,1H3/p+1.
What are the key properties of N-(2-chloro-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide?
N-(2-chloro-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide has a molecular weight of 306.73 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide is sourced from PubChem (CID 3128676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).