N-(4-bromophenyl)-2-(2-chloro-3-nitropyridin-1-ium-1-yl)acetamide chloride

C13H10BrCl2N3O3 — CID 17389157

IUPACN-(4-bromophenyl)-2-(2-chloro-3-nitropyridin-1-ium-1-yl)acetamide chloride
SMILESO=C(C[n+]1cccc([N+](=O)[O-])c1Cl)Nc1ccc(Br)cc1.[Cl-]
InChIInChI=1S/C13H9BrClN3O3.ClH/c14-9-3-5-10(6-4-9)16-12(19)8-17-7-1-2-11(13(17)15)18(20)21;/h1-7H,8H2;1H
InChIKeyFOWUMYSJDNLHLC-UHFFFAOYSA-N
MW407.05 g/mol
LogP-0.06
Rot. Bonds4

About N-(4-bromophenyl)-2-(2-chloro-3-nitropyridin-1-ium-1-yl)acetamide chloride

N-(4-bromophenyl)-2-(2-chloro-3-nitropyridin-1-ium-1-yl)acetamide chloride (PubChem CID 17389157) has the molecular formula C13H10BrCl2N3O3 and a molecular weight of 407.05 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(2-chloro-3-nitropyridin-1-ium-1-yl)acetamide chloride.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(2-chloro-3-nitropyridin-1-ium-1-yl)acetamide chloride
PubChem CID17389157
Molecular FormulaC13H10BrCl2N3O3
Molecular Weight407.05 g/mol
Exact Mass404.93
IUPAC NameN-(4-bromophenyl)-2-(2-chloro-3-nitropyridin-1-ium-1-yl)acetamide chloride
SMILESO=C(C[n+]1cccc([N+](=O)[O-])c1Cl)Nc1ccc(Br)cc1.[Cl-]
InChIInChI=1S/C13H9BrClN3O3.ClH/c14-9-3-5-10(6-4-9)16-12(19)8-17-7-1-2-11(13(17)15)18(20)21;/h1-7H,8H2;1H
InChIKeyFOWUMYSJDNLHLC-UHFFFAOYSA-N
XLogP-0.06
TPSA76.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.05
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride
CID 17384152
N-(4-bromophenyl)-3-[(3-nitro-2-pyridinyl)amino]propanamide
CID 47059548
N-(4-bromophenyl)-2-(3-hydroxypyridin-1-ium-1-yl)acetamide
CID 2329822
N-(4-bromophenyl)-2-(methylamino)-3-nitrobenzamide
CID 115936424
N-[3-(4-bromoanilino)-3-oxopropyl]-2-methyl-3-nitrobenzamide
CID 60552508
N-(5-bromo-2-chlorophenyl)-2-(2-nitrophenyl)acetamide
CID 62909951
N-(4-anilinophenyl)-2-(2-nitrophenyl)acetamide
CID 887556
[2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616550
2-(4-bromoanilino)-N-(4-chloro-2-nitrophenyl)acetamide
CID 7492495
2-(4-bromophenoxy)-N-(4-methoxy-3,5-dinitrophenyl)acetamide
CID 17050066
N-(4-methylsulfonylphenyl)-2-(2-nitrophenyl)acetamide
CID 51154622
N-(3-bromo-4-fluorophenyl)-2-(2-nitrophenyl)acetamide
CID 115661368

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-(2-chloro-3-nitropyridin-1-ium-1-yl)acetamide chloride?
The IUPAC name of N-(4-bromophenyl)-2-(2-chloro-3-nitropyridin-1-ium-1-yl)acetamide chloride (CID 17389157) is N-(4-bromophenyl)-2-(2-chloro-3-nitropyridin-1-ium-1-yl)acetamide chloride.
What is the SMILES notation for N-(4-bromophenyl)-2-(2-chloro-3-nitropyridin-1-ium-1-yl)acetamide chloride?
The canonical SMILES for N-(4-bromophenyl)-2-(2-chloro-3-nitropyridin-1-ium-1-yl)acetamide chloride is O=C(C[n+]1cccc([N+](=O)[O-])c1Cl)Nc1ccc(Br)cc1.[Cl-].
What is the InChIKey of N-(4-bromophenyl)-2-(2-chloro-3-nitropyridin-1-ium-1-yl)acetamide chloride?
The InChIKey is FOWUMYSJDNLHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3O3.ClH/c14-9-3-5-10(6-4-9)16-12(19)8-17-7-1-2-11(13(17)15)18(20)21;/h1-7H,8H2;1H.
What are the key properties of N-(4-bromophenyl)-2-(2-chloro-3-nitropyridin-1-ium-1-yl)acetamide chloride?
N-(4-bromophenyl)-2-(2-chloro-3-nitropyridin-1-ium-1-yl)acetamide chloride has a molecular weight of 407.05 g/mol, XLogP of -0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(2-chloro-3-nitropyridin-1-ium-1-yl)acetamide chloride is sourced from PubChem (CID 17389157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).