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

C15H16Cl2N4O3 — CID 11958766

IUPACN-(2-chloro-4-nitrophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride
SMILESCN(C)c1cc[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1.[Cl-]
InChIInChI=1S/C15H15ClN4O3.ClH/c1-18(2)11-5-7-19(8-6-11)10-15(21)17-14-4-3-12(20(22)23)9-13(14)16;/h3-9H,10H2,1-2H3;1H
InChIKeyPQHZTWHWVVXDQC-UHFFFAOYSA-N
MW371.22 g/mol
LogP-0.76
Rot. Bonds5

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

N-(2-chloro-4-nitrophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride (PubChem CID 11958766) has the molecular formula C15H16Cl2N4O3 and a molecular weight of 371.22 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride
PubChem CID11958766
Molecular FormulaC15H16Cl2N4O3
Molecular Weight371.22 g/mol
Exact Mass370.06
IUPAC NameN-(2-chloro-4-nitrophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride
SMILESCN(C)c1cc[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1.[Cl-]
InChIInChI=1S/C15H15ClN4O3.ClH/c1-18(2)11-5-7-19(8-6-11)10-15(21)17-14-4-3-12(20(22)23)9-13(14)16;/h3-9H,10H2,1-2H3;1H
InChIKeyPQHZTWHWVVXDQC-UHFFFAOYSA-N
XLogP-0.76
TPSA79.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 5-0.76
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

1-[(4-Chloro-phenylcarbamoyl)-methyl]-4-dimethylamino-pyridinium
CID 23724234
N-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide
CID 3165618
N-(2-chloro-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide chloride
CID 11958753
2-(4-benzylpyridin-1-ium-1-yl)-N-(2-chloro-4-nitrophenyl)acetamide chloride
CID 16192721
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(2,4,6-trichlorophenyl)acetamide chloride
CID 16192844
1-[(4-Chloro-3-nitro-phenylcarbamoyl)-methyl]-pyridinium
CID 24747054
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-nitrophenyl)acetamide chloride
CID 24747060
1-[(4-Chloro-3-nitro-phenylcarbamoyl)-methyl]-3-methyl-pyridinium
CID 24747089
Pyridinium, 1-(2-((4-(2-(2-chloro-4-nitrophenyl)diazenyl)phenyl)ethylamino)ethyl)-, chloride (1:1)
CID 162236
N-(2-chloro-4-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride
CID 11958763
1-[(4-Chloro-3-nitro-phenylcarbamoyl)-methyl]-4-dimethylamino-pyridinium
CID 23724204
2-(2-methylpyridin-1-ium-1-yl)-N-(4-nitrophenyl)acetamide chloride
CID 24746868

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride (CID 11958766) is N-(2-chloro-4-nitrophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride is CN(C)c1cc[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1.[Cl-].
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride?
The InChIKey is PQHZTWHWVVXDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O3.ClH/c1-18(2)11-5-7-19(8-6-11)10-15(21)17-14-4-3-12(20(22)23)9-13(14)16;/h3-9H,10H2,1-2H3;1H.
What are the key properties of N-(2-chloro-4-nitrophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride?
N-(2-chloro-4-nitrophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride has a molecular weight of 371.22 g/mol, XLogP of -0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride is sourced from PubChem (CID 11958766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).