N-(4-chloro-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride

C13H11Cl2N3O3 — CID 24747054

IUPACN-(4-chloro-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride
SMILESO=C(C[n+]1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1.[Cl-]
InChIInChI=1S/C13H10ClN3O3.ClH/c14-11-5-4-10(8-12(11)17(19)20)15-13(18)9-16-6-2-1-3-7-16;/h1-8H,9H2;1H
InChIKeyCOZTUGYBGGTYHP-UHFFFAOYSA-N
MW328.16 g/mol
LogP-0.82
Rot. Bonds4

About N-(4-chloro-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride

N-(4-chloro-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride (PubChem CID 24747054) has the molecular formula C13H11Cl2N3O3 and a molecular weight of 328.16 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride
PubChem CID24747054
Molecular FormulaC13H11Cl2N3O3
Molecular Weight328.16 g/mol
Exact Mass327.02
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride
SMILESO=C(C[n+]1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1.[Cl-]
InChIInChI=1S/C13H10ClN3O3.ClH/c14-11-5-4-10(8-12(11)17(19)20)15-13(18)9-16-6-2-1-3-7-16;/h1-8H,9H2;1H
InChIKeyCOZTUGYBGGTYHP-UHFFFAOYSA-N
XLogP-0.82
TPSA76.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-(4-chloro-3-nitrophenyl)-2-(2-pyridinylsulfanyl)acetamide
CID 4216814
N-(4-chlorophenyl)-3-nitropyridin-4-amine
CID 4359773
1-[(4-Chloro-phenylcarbamoyl)-methyl]-4-dimethylamino-pyridinium
CID 23724234
N-(4-chloro-3-nitrophenyl)pyrazine-2-carboxamide
CID 897509
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
1-[(2-Chloro-4-nitro-phenylcarbamoyl)-methyl]-4-dimethylamino-pyridinium
CID 11958766
2-(3-methylpyridin-1-ium-1-yl)-N-(2,4,6-trichlorophenyl)acetamide chloride
CID 16192733
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(2,4,6-trichlorophenyl)acetamide chloride
CID 16192844
N-(2,4-dichlorophenyl)-2-(4-ethylpyridin-1-ium-1-yl)acetamide chloride
CID 16195768
N-(2-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride
CID 12268927
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-nitrophenyl)acetamide chloride
CID 24747060

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride (CID 24747054) is N-(4-chloro-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride is O=C(C[n+]1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1.[Cl-].
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride?
The InChIKey is COZTUGYBGGTYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3.ClH/c14-11-5-4-10(8-12(11)17(19)20)15-13(18)9-16-6-2-1-3-7-16;/h1-8H,9H2;1H.
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride?
N-(4-chloro-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride has a molecular weight of 328.16 g/mol, XLogP of -0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride is sourced from PubChem (CID 24747054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).