N-(2-methoxy-4-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride

C14H14ClN3O4 — CID 12004711

IUPACN-(2-methoxy-4-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C[n+]1ccccc1.[Cl-]
InChIInChI=1S/C14H13N3O4.ClH/c1-21-13-9-11(17(19)20)5-6-12(13)15-14(18)10-16-7-3-2-4-8-16;/h2-9H,10H2,1H3;1H
InChIKeyIQVUAPTWQOKZTF-UHFFFAOYSA-N
MW323.74 g/mol
LogP-1.47
Rot. Bonds5

About N-(2-methoxy-4-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride

N-(2-methoxy-4-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride (PubChem CID 12004711) has the molecular formula C14H14ClN3O4 and a molecular weight of 323.74 g/mol. Its IUPAC name is N-(2-methoxy-4-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride.

Molecular Properties

Compound NameN-(2-methoxy-4-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride
PubChem CID12004711
Molecular FormulaC14H14ClN3O4
Molecular Weight323.74 g/mol
Exact Mass323.07
IUPAC NameN-(2-methoxy-4-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C[n+]1ccccc1.[Cl-]
InChIInChI=1S/C14H13N3O4.ClH/c1-21-13-9-11(17(19)20)5-6-12(13)15-14(18)10-16-7-3-2-4-8-16;/h2-9H,10H2,1H3;1H
InChIKeyIQVUAPTWQOKZTF-UHFFFAOYSA-N
XLogP-1.47
TPSA85.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 5-1.47
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'}

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Related Compounds

2-(2-nitrophenoxy)-N-(pyridin-3-yl)acetamide
CID 293815
1-(2-Methoxy-4-nitrophenyl)-3-pyridin-3-ylurea
CID 2957723
N-(2-methoxy-4-nitrophenyl)-N'-(2-pyridinylmethyl)thiourea
CID 2957707
N-(2,5-dimethoxyphenyl)-2-pyrrol-1-ylacetamide
CID 3244489
1-(2-Methoxy-4-nitrophenyl)-3-(pyridin-3-ylmethyl)urea
CID 2956446
1-[(2-Methoxy-phenylcarbamoyl)-methyl]-2-methyl-pyridinium
CID 24746951
1-(2-Methoxy-4-nitrophenyl)-3-(pyridin-2-ylmethyl)urea
CID 24818607
1-(2-Methoxy-4-nitrophenyl)-3-(4-(pyridin-4-yloxy)phenyl)urea
CID 44565744
N-(2-methoxy-4-nitrophenyl)-2-(pyridin-2-ylthio)acetamide
CID 3986424
N-(2-methoxy-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide chloride
CID 11958736
2-(3-acetylpyridin-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide chloride
CID 16189637
N-(2,5-Dimethoxy-phenyl)-N'-pyridin-4-ylmethyl-oxalamide
CID 2256248

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-4-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride?
The IUPAC name of N-(2-methoxy-4-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride (CID 12004711) is N-(2-methoxy-4-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride.
What is the SMILES notation for N-(2-methoxy-4-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride?
The canonical SMILES for N-(2-methoxy-4-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride is COc1cc([N+](=O)[O-])ccc1NC(=O)C[n+]1ccccc1.[Cl-].
What is the InChIKey of N-(2-methoxy-4-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride?
The InChIKey is IQVUAPTWQOKZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4.ClH/c1-21-13-9-11(17(19)20)5-6-12(13)15-14(18)10-16-7-3-2-4-8-16;/h2-9H,10H2,1H3;1H.
What are the key properties of N-(2-methoxy-4-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride?
N-(2-methoxy-4-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride has a molecular weight of 323.74 g/mol, XLogP of -1.47, 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-pyridin-1-ium-1-ylacetamide chloride is sourced from PubChem (CID 12004711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).