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

C15H16ClN3O4 — CID 11958736

IUPACN-(2-methoxy-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide chloride
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C[n+]1cccc(C)c1.[Cl-]
InChIInChI=1S/C15H15N3O4.ClH/c1-11-4-3-7-17(9-11)10-15(19)16-13-6-5-12(18(20)21)8-14(13)22-2;/h3-9H,10H2,1-2H3;1H
InChIKeyZPASLYQJXMFHDZ-UHFFFAOYSA-N
MW337.76 g/mol
LogP-1.16
Rot. Bonds5

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

N-(2-methoxy-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide chloride (PubChem CID 11958736) has the molecular formula C15H16ClN3O4 and a molecular weight of 337.76 g/mol. Its IUPAC name is N-(2-methoxy-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide chloride.

Molecular Properties

Compound NameN-(2-methoxy-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide chloride
PubChem CID11958736
Molecular FormulaC15H16ClN3O4
Molecular Weight337.76 g/mol
Exact Mass337.08
IUPAC NameN-(2-methoxy-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide chloride
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C[n+]1cccc(C)c1.[Cl-]
InChIInChI=1S/C15H15N3O4.ClH/c1-11-4-3-7-17(9-11)10-15(19)16-13-6-5-12(18(20)21)8-14(13)22-2;/h3-9H,10H2,1-2H3;1H
InChIKeyZPASLYQJXMFHDZ-UHFFFAOYSA-N
XLogP-1.16
TPSA85.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze N-(2-methoxy-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide chloride?
The IUPAC name of N-(2-methoxy-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide chloride (CID 11958736) is N-(2-methoxy-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide chloride.
What is the SMILES notation for N-(2-methoxy-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide chloride?
The canonical SMILES for N-(2-methoxy-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide chloride is COc1cc([N+](=O)[O-])ccc1NC(=O)C[n+]1cccc(C)c1.[Cl-].
What is the InChIKey of N-(2-methoxy-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide chloride?
The InChIKey is ZPASLYQJXMFHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4.ClH/c1-11-4-3-7-17(9-11)10-15(19)16-13-6-5-12(18(20)21)8-14(13)22-2;/h3-9H,10H2,1-2H3;1H.
What are the key properties of N-(2-methoxy-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide chloride?
N-(2-methoxy-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide chloride has a molecular weight of 337.76 g/mol, XLogP of -1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide chloride is sourced from PubChem (CID 11958736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).