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

C14H14ClN3O3 — CID 24747063

IUPAC2-(3-methylpyridin-1-ium-1-yl)-N-(4-nitrophenyl)acetamide chloride
SMILESCc1ccc[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1.[Cl-]
InChIInChI=1S/C14H13N3O3.ClH/c1-11-3-2-8-16(9-11)10-14(18)15-12-4-6-13(7-5-12)17(19)20;/h2-9H,10H2,1H3;1H
InChIKeyGEAQQCZXTVHQGC-UHFFFAOYSA-N
MW307.74 g/mol
LogP-1.17
Rot. Bonds4

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

2-(3-methylpyridin-1-ium-1-yl)-N-(4-nitrophenyl)acetamide chloride (PubChem CID 24747063) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 2-(3-methylpyridin-1-ium-1-yl)-N-(4-nitrophenyl)acetamide chloride.

Molecular Properties

Compound Name2-(3-methylpyridin-1-ium-1-yl)-N-(4-nitrophenyl)acetamide chloride
PubChem CID24747063
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name2-(3-methylpyridin-1-ium-1-yl)-N-(4-nitrophenyl)acetamide chloride
SMILESCc1ccc[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1.[Cl-]
InChIInChI=1S/C14H13N3O3.ClH/c1-11-3-2-8-16(9-11)10-14(18)15-12-4-6-13(7-5-12)17(19)20;/h2-9H,10H2,1H3;1H
InChIKeyGEAQQCZXTVHQGC-UHFFFAOYSA-N
XLogP-1.17
TPSA76.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 5-1.17
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 2-(3-methylpyridin-1-ium-1-yl)-N-(4-nitrophenyl)acetamide chloride?
The IUPAC name of 2-(3-methylpyridin-1-ium-1-yl)-N-(4-nitrophenyl)acetamide chloride (CID 24747063) is 2-(3-methylpyridin-1-ium-1-yl)-N-(4-nitrophenyl)acetamide chloride.
What is the SMILES notation for 2-(3-methylpyridin-1-ium-1-yl)-N-(4-nitrophenyl)acetamide chloride?
The canonical SMILES for 2-(3-methylpyridin-1-ium-1-yl)-N-(4-nitrophenyl)acetamide chloride is Cc1ccc[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1.[Cl-].
What is the InChIKey of 2-(3-methylpyridin-1-ium-1-yl)-N-(4-nitrophenyl)acetamide chloride?
The InChIKey is GEAQQCZXTVHQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3.ClH/c1-11-3-2-8-16(9-11)10-14(18)15-12-4-6-13(7-5-12)17(19)20;/h2-9H,10H2,1H3;1H.
What are the key properties of 2-(3-methylpyridin-1-ium-1-yl)-N-(4-nitrophenyl)acetamide chloride?
2-(3-methylpyridin-1-ium-1-yl)-N-(4-nitrophenyl)acetamide chloride has a molecular weight of 307.74 g/mol, XLogP of -1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpyridin-1-ium-1-yl)-N-(4-nitrophenyl)acetamide chloride is sourced from PubChem (CID 24747063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).