2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide

C20H17BrN2O3 — CID 44563649

IUPAC2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide
SMILESO=C(C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1.[Br-]
InChIInChI=1S/C20H17N2O3.BrH/c23-20(18-4-2-1-3-5-18)15-21-12-10-17(11-13-21)14-16-6-8-19(9-7-16)22(24)25;/h1-13H,14-15H2;1H/q+1;/p-1
InChIKeyAQYPRORZGDPFKC-UHFFFAOYSA-M
MW413.27 g/mol
LogP0.36
Rot. Bonds6

About 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide

2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide (PubChem CID 44563649) has the molecular formula C20H17BrN2O3 and a molecular weight of 413.27 g/mol. Its IUPAC name is 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide.

Molecular Properties

Compound Name2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide
PubChem CID44563649
Molecular FormulaC20H17BrN2O3
Molecular Weight413.27 g/mol
Exact Mass412.04
IUPAC Name2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide
SMILESO=C(C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1.[Br-]
InChIInChI=1S/C20H17N2O3.BrH/c23-20(18-4-2-1-3-5-18)15-21-12-10-17(11-13-21)14-16-6-8-19(9-7-16)22(24)25;/h1-13H,14-15H2;1H/q+1;/p-1
InChIKeyAQYPRORZGDPFKC-UHFFFAOYSA-M
XLogP0.36
TPSA64.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 50.36
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide?
The IUPAC name of 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide (CID 44563649) is 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide.
What is the SMILES notation for 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide?
The canonical SMILES for 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide is O=C(C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1.[Br-].
What is the InChIKey of 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide?
The InChIKey is AQYPRORZGDPFKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17N2O3.BrH/c23-20(18-4-2-1-3-5-18)15-21-12-10-17(11-13-21)14-16-6-8-19(9-7-16)22(24)25;/h1-13H,14-15H2;1H/q+1;/p-1.
What are the key properties of 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide?
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide has a molecular weight of 413.27 g/mol, XLogP of 0.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide is sourced from PubChem (CID 44563649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).