1-(4-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide

C15H15BrN2O3 — CID 2848602

IUPAC1-(4-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide
SMILESCc1ccc(C(=O)C[n+]2ccccc2C)cc1[N+](=O)[O-].[Br-]
InChIInChI=1S/C15H15N2O3.BrH/c1-11-6-7-13(9-14(11)17(19)20)15(18)10-16-8-4-3-5-12(16)2;/h3-9H,10H2,1-2H3;1H/q+1;/p-1
InChIKeyHEOBSICDDGHMLE-UHFFFAOYSA-M
MW351.20 g/mol
LogP-0.61
Rot. Bonds4

About 1-(4-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide

1-(4-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide (PubChem CID 2848602) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide
PubChem CID2848602
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name1-(4-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide
SMILESCc1ccc(C(=O)C[n+]2ccccc2C)cc1[N+](=O)[O-].[Br-]
InChIInChI=1S/C15H15N2O3.BrH/c1-11-6-7-13(9-14(11)17(19)20)15(18)10-16-8-4-3-5-12(16)2;/h3-9H,10H2,1-2H3;1H/q+1;/p-1
InChIKeyHEOBSICDDGHMLE-UHFFFAOYSA-M
XLogP-0.61
TPSA64.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 5-0.61
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 1-(4-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide (CID 2848602) is 1-(4-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide is Cc1ccc(C(=O)C[n+]2ccccc2C)cc1[N+](=O)[O-].[Br-].
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide?
The InChIKey is HEOBSICDDGHMLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15N2O3.BrH/c1-11-6-7-13(9-14(11)17(19)20)15(18)10-16-8-4-3-5-12(16)2;/h3-9H,10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(4-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide?
1-(4-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide has a molecular weight of 351.20 g/mol, XLogP of -0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 2848602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).