N-(2-chloro-4-nitrophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)acetamide

C16H17ClN3O3+ — CID 8860917

IUPACN-(2-chloro-4-nitrophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)acetamide
SMILESCCc1ccc(C)[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C16H16ClN3O3/c1-3-12-5-4-11(2)19(9-12)10-16(21)18-15-7-6-13(20(22)23)8-14(15)17/h4-9H,3,10H2,1-2H3/p+1
InChIKeyQKACOMNNDMUXNX-UHFFFAOYSA-O
MW334.78 g/mol
LogP3.05
Rot. Bonds5

About N-(2-chloro-4-nitrophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)acetamide

N-(2-chloro-4-nitrophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)acetamide (PubChem CID 8860917) has the molecular formula C16H17ClN3O3+ and a molecular weight of 334.78 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)acetamide
PubChem CID8860917
Molecular FormulaC16H17ClN3O3+
Molecular Weight334.78 g/mol
Exact Mass334.10
IUPAC NameN-(2-chloro-4-nitrophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)acetamide
SMILESCCc1ccc(C)[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C16H16ClN3O3/c1-3-12-5-4-11(2)19(9-12)10-16(21)18-15-7-6-13(20(22)23)8-14(15)17/h4-9H,3,10H2,1-2H3/p+1
InChIKeyQKACOMNNDMUXNX-UHFFFAOYSA-O
XLogP3.05
TPSA76.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 53.05
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

2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-N-(2-nitrophenyl)acetamide
CID 8860902
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 7844670
N-(2-chloro-4-nitrophenyl)-2-(methylamino)acetamide
CID 43218215
2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43686171
N-(2-chloro-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide
CID 3128676
N-(2-chloro-4-methylphenyl)-2-(4-nitrophenyl)acetamide
CID 26264303
2-(tert-butylamino)-N-(2-chloro-4-nitrophenyl)acetamide
CID 27150066
N-(2-chloro-4-nitrophenyl)heptanamide
CID 3321854
N-(2,3-dimethylphenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)acetamide
CID 8862566
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8527070
N-(2-chloro-4-nitrophenyl)-2-(prop-2-ynylamino)acetamide
CID 78908576
2-(4-ethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 3389799

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)acetamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)acetamide (CID 8860917) is N-(2-chloro-4-nitrophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)acetamide is CCc1ccc(C)[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)acetamide?
The InChIKey is QKACOMNNDMUXNX-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16ClN3O3/c1-3-12-5-4-11(2)19(9-12)10-16(21)18-15-7-6-13(20(22)23)8-14(15)17/h4-9H,3,10H2,1-2H3/p+1.
What are the key properties of N-(2-chloro-4-nitrophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)acetamide?
N-(2-chloro-4-nitrophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)acetamide has a molecular weight of 334.78 g/mol, XLogP of 3.05, 5 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-(5-ethyl-2-methylpyridin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8860917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).