N-(4-bromo-2-fluorophenyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide

C20H16BrFN3O3+ — CID 2480406

IUPACN-(4-bromo-2-fluorophenyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide
SMILESO=C(C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1)Nc1ccc(Br)cc1F
InChIInChI=1S/C20H15BrFN3O3/c21-16-3-6-19(18(22)12-16)23-20(26)13-24-9-7-15(8-10-24)11-14-1-4-17(5-2-14)25(27)28/h1-10,12H,11,13H2/p+1
InChIKeyBNCMSUPOVKOAQX-UHFFFAOYSA-O
MW445.27 g/mol
LogP4.01
Rot. Bonds6

About N-(4-bromo-2-fluorophenyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide

N-(4-bromo-2-fluorophenyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide (PubChem CID 2480406) has the molecular formula C20H16BrFN3O3+ and a molecular weight of 445.27 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide
PubChem CID2480406
Molecular FormulaC20H16BrFN3O3+
Molecular Weight445.27 g/mol
Exact Mass444.04
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide
SMILESO=C(C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1)Nc1ccc(Br)cc1F
InChIInChI=1S/C20H15BrFN3O3/c21-16-3-6-19(18(22)12-16)23-20(26)13-24-9-7-15(8-10-24)11-14-1-4-17(5-2-14)25(27)28/h1-10,12H,11,13H2/p+1
InChIKeyBNCMSUPOVKOAQX-UHFFFAOYSA-O
XLogP4.01
TPSA76.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 54.01
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-bromo-2-fluorophenyl)-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19465375
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CID 4159361
N-(2-bromo-4-fluorophenyl)-2-(4-nitrophenyl)acetamide
CID 43246952
N-(4-bromo-2-fluorophenyl)-2-(3-nitrophenoxy)acetamide
CID 7865411
2-(4-benzylpyridin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide
CID 8859525
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2466626
N-(4-bromo-2-fluorophenyl)-2,4-dinitrobenzamide
CID 3306901
2,4-dibromo-N-(2-fluoro-4-nitrophenyl)benzamide
CID 103886519
2-(4-bromophenyl)-N-(2,4-difluorophenyl)acetamide
CID 884138
1-(2,4-difluorophenyl)-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea
CID 2206096
(3E)-N-(2,4-difluorophenyl)-3-[(4-nitrophenyl)methoxyimino]propanamide
CID 20850504
4-bromo-2-[(2-fluoro-4-nitroanilino)methyl]phenol
CID 107737861

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide (CID 2480406) is N-(4-bromo-2-fluorophenyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide is O=C(C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide?
The InChIKey is BNCMSUPOVKOAQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H15BrFN3O3/c21-16-3-6-19(18(22)12-16)23-20(26)13-24-9-7-15(8-10-24)11-14-1-4-17(5-2-14)25(27)28/h1-10,12H,11,13H2/p+1.
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide?
N-(4-bromo-2-fluorophenyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide has a molecular weight of 445.27 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide is sourced from PubChem (CID 2480406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).