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

C14H13Cl2N3O3 — CID 24747089

IUPACN-(4-chloro-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide chloride
SMILESCc1ccc[n+](CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1.[Cl-]
InChIInChI=1S/C14H12ClN3O3.ClH/c1-10-3-2-6-17(8-10)9-14(19)16-11-4-5-12(15)13(7-11)18(20)21;/h2-8H,9H2,1H3;1H
InChIKeyLTLFTOUPSVOWFN-UHFFFAOYSA-N
MW342.18 g/mol
LogP-0.51
Rot. Bonds4

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

N-(4-chloro-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide chloride (PubChem CID 24747089) has the molecular formula C14H13Cl2N3O3 and a molecular weight of 342.18 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide chloride.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide chloride
PubChem CID24747089
Molecular FormulaC14H13Cl2N3O3
Molecular Weight342.18 g/mol
Exact Mass341.03
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide chloride
SMILESCc1ccc[n+](CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1.[Cl-]
InChIInChI=1S/C14H12ClN3O3.ClH/c1-10-3-2-6-17(8-10)9-14(19)16-11-4-5-12(15)13(7-11)18(20)21;/h2-8H,9H2,1H3;1H
InChIKeyLTLFTOUPSVOWFN-UHFFFAOYSA-N
XLogP-0.51
TPSA76.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 5-0.51
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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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide chloride?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide chloride (CID 24747089) is N-(4-chloro-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide chloride.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide chloride?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide chloride is Cc1ccc[n+](CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1.[Cl-].
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide chloride?
The InChIKey is LTLFTOUPSVOWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3.ClH/c1-10-3-2-6-17(8-10)9-14(19)16-11-4-5-12(15)13(7-11)18(20)21;/h2-8H,9H2,1H3;1H.
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide chloride?
N-(4-chloro-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide chloride has a molecular weight of 342.18 g/mol, XLogP of -0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide chloride is sourced from PubChem (CID 24747089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).