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

C15H16Cl2N4O3 — CID 23724204

IUPACN-(4-chloro-3-nitrophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride
SMILESCN(C)c1cc[n+](CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1.[Cl-]
InChIInChI=1S/C15H15ClN4O3.ClH/c1-18(2)12-5-7-19(8-6-12)10-15(21)17-11-3-4-13(16)14(9-11)20(22)23;/h3-9H,10H2,1-2H3;1H
InChIKeyXEDNTQAVLBVGJL-UHFFFAOYSA-N
MW371.22 g/mol
LogP-0.76
Rot. Bonds5

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

N-(4-chloro-3-nitrophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride (PubChem CID 23724204) has the molecular formula C15H16Cl2N4O3 and a molecular weight of 371.22 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride
PubChem CID23724204
Molecular FormulaC15H16Cl2N4O3
Molecular Weight371.22 g/mol
Exact Mass370.06
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride
SMILESCN(C)c1cc[n+](CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1.[Cl-]
InChIInChI=1S/C15H15ClN4O3.ClH/c1-18(2)12-5-7-19(8-6-12)10-15(21)17-11-3-4-13(16)14(9-11)20(22)23;/h3-9H,10H2,1-2H3;1H
InChIKeyXEDNTQAVLBVGJL-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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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride (CID 23724204) is N-(4-chloro-3-nitrophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride is CN(C)c1cc[n+](CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1.[Cl-].
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride?
The InChIKey is XEDNTQAVLBVGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O3.ClH/c1-18(2)12-5-7-19(8-6-12)10-15(21)17-11-3-4-13(16)14(9-11)20(22)23;/h3-9H,10H2,1-2H3;1H.
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride?
N-(4-chloro-3-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-(4-chloro-3-nitrophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride is sourced from PubChem (CID 23724204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).