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

C15H16ClN3O3 — CID 17384152

IUPACN-(4-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride
SMILESCc1ccc(NC(=O)C[n+]2ccccc2C)cc1[N+](=O)[O-].[Cl-]
InChIInChI=1S/C15H15N3O3.ClH/c1-11-6-7-13(9-14(11)18(20)21)16-15(19)10-17-8-4-3-5-12(17)2;/h3-9H,10H2,1-2H3;1H
InChIKeyXKKLEPXBTMGCAJ-UHFFFAOYSA-N
MW321.76 g/mol
LogP-0.86
Rot. Bonds4

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

N-(4-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride (PubChem CID 17384152) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is N-(4-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride.

Molecular Properties

Compound NameN-(4-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride
PubChem CID17384152
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC NameN-(4-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride
SMILESCc1ccc(NC(=O)C[n+]2ccccc2C)cc1[N+](=O)[O-].[Cl-]
InChIInChI=1S/C15H15N3O3.ClH/c1-11-6-7-13(9-14(11)18(20)21)16-15(19)10-17-8-4-3-5-12(17)2;/h3-9H,10H2,1-2H3;1H
InChIKeyXKKLEPXBTMGCAJ-UHFFFAOYSA-N
XLogP-0.86
TPSA76.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 5-0.86
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

4-methyl-N-(4-methyl-3-nitrophenyl)pentanamide
CID 39753327
N-(4-methyl-3-nitrophenyl)-2-phenylsulfanylacetamide
CID 2206801
N-(4-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604937
N-(4-methyl-3-nitrophenyl)-2-naphthalen-2-ylacetamide
CID 26575746
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 40618321
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 5180290
4-chloro-N-(4-methyl-3-nitrophenyl)butanamide
CID 4067573
2-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108593
N-(4-methyl-3-nitrophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632419
1-(4-methyl-3-nitrophenyl)-3-naphthalen-2-ylurea
CID 6611556
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506662
2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(4-methyl-3-nitrophenyl)acetamide
CID 25299288

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride?
The IUPAC name of N-(4-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride (CID 17384152) is N-(4-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride.
What is the SMILES notation for N-(4-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride?
The canonical SMILES for N-(4-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride is Cc1ccc(NC(=O)C[n+]2ccccc2C)cc1[N+](=O)[O-].[Cl-].
What is the InChIKey of N-(4-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride?
The InChIKey is XKKLEPXBTMGCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3.ClH/c1-11-6-7-13(9-14(11)18(20)21)16-15(19)10-17-8-4-3-5-12(17)2;/h3-9H,10H2,1-2H3;1H.
What are the key properties of N-(4-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride?
N-(4-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride has a molecular weight of 321.76 g/mol, XLogP of -0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride is sourced from PubChem (CID 17384152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).