2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-nitrophenyl)acetamide chloride

C15H17ClN4O3 — CID 24747060

IUPAC2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-nitrophenyl)acetamide chloride
SMILESCN(C)c1cc[n+](CC(=O)Nc2cccc([N+](=O)[O-])c2)cc1.[Cl-]
InChIInChI=1S/C15H16N4O3.ClH/c1-17(2)13-6-8-18(9-7-13)11-15(20)16-12-4-3-5-14(10-12)19(21)22;/h3-10H,11H2,1-2H3;1H
InChIKeyPOSLYHCVVLVWCL-UHFFFAOYSA-N
MW336.78 g/mol
LogP-1.41
Rot. Bonds5

About 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-nitrophenyl)acetamide chloride

2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-nitrophenyl)acetamide chloride (PubChem CID 24747060) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-nitrophenyl)acetamide chloride.

Molecular Properties

Compound Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-nitrophenyl)acetamide chloride
PubChem CID24747060
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-nitrophenyl)acetamide chloride
SMILESCN(C)c1cc[n+](CC(=O)Nc2cccc([N+](=O)[O-])c2)cc1.[Cl-]
InChIInChI=1S/C15H16N4O3.ClH/c1-17(2)13-6-8-18(9-7-13)11-15(20)16-12-4-3-5-14(10-12)19(21)22;/h3-10H,11H2,1-2H3;1H
InChIKeyPOSLYHCVVLVWCL-UHFFFAOYSA-N
XLogP-1.41
TPSA79.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 5-1.41
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

3-nitro-N-phenylpyridin-4-amine
CID 612005
N-(3-nitrophenyl)pyrazine-2-carboxamide
CID 746708
N'-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)oxamide
CID 2890969
N-(2-methyl-5-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride
CID 16192730
2-Methyl-1-phenylcarbamoylmethyl-pyridinium
CID 24746771
3-Methyl-1-[(4-nitro-phenylcarbamoyl)-methyl]-pyridinium
CID 24747063
N-(3-nitropyridin-4-yl)benzene-1,2-diamine
CID 3631689
3-Methyl-1-[1-(4-methyl-3-nitro-phenylcarbamoyl)-ethyl]-pyridinium
CID 11958726
1-(2-Anilino-2-oxoethyl)pyridinium
CID 459590
1-(3-Nitrophenyl)-3-pyridin-3-ylurea
CID 677080
N-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide
CID 3165618
1-[(4-Methyl-3-nitro-phenylcarbamoyl)-methyl]-pyridinium
CID 11958760

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-nitrophenyl)acetamide chloride?
The IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-nitrophenyl)acetamide chloride (CID 24747060) is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-nitrophenyl)acetamide chloride.
What is the SMILES notation for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-nitrophenyl)acetamide chloride?
The canonical SMILES for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-nitrophenyl)acetamide chloride is CN(C)c1cc[n+](CC(=O)Nc2cccc([N+](=O)[O-])c2)cc1.[Cl-].
What is the InChIKey of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-nitrophenyl)acetamide chloride?
The InChIKey is POSLYHCVVLVWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3.ClH/c1-17(2)13-6-8-18(9-7-13)11-15(20)16-12-4-3-5-14(10-12)19(21)22;/h3-10H,11H2,1-2H3;1H.
What are the key properties of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-nitrophenyl)acetamide chloride?
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-nitrophenyl)acetamide chloride has a molecular weight of 336.78 g/mol, XLogP of -1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-nitrophenyl)acetamide chloride is sourced from PubChem (CID 24747060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).