2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone

C14H11Br2N2O3+ — CID 3110598

IUPAC2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone
SMILESCc1ccc(C(=O)C[n+]2cc(Br)cc(Br)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11Br2N2O3/c1-9-2-3-10(4-13(9)18(20)21)14(19)8-17-6-11(15)5-12(16)7-17/h2-7H,8H2,1H3/q+1
InChIKeyUCHTZIQOFSGPQN-UHFFFAOYSA-N
MW415.06 g/mol
LogP3.60
Rot. Bonds4

About 2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone

2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone (PubChem CID 3110598) has the molecular formula C14H11Br2N2O3+ and a molecular weight of 415.06 g/mol. Its IUPAC name is 2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone
PubChem CID3110598
Molecular FormulaC14H11Br2N2O3+
Molecular Weight415.06 g/mol
Exact Mass412.91
IUPAC Name2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone
SMILESCc1ccc(C(=O)C[n+]2cc(Br)cc(Br)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11Br2N2O3/c1-9-2-3-10(4-13(9)18(20)21)14(19)8-17-6-11(15)5-12(16)7-17/h2-7H,8H2,1H3/q+1
InChIKeyUCHTZIQOFSGPQN-UHFFFAOYSA-N
XLogP3.60
TPSA64.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.06
LogP ≤ 53.60
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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Related Compounds

1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
1-(4-methyl-3-nitrophenyl)butane-1,3-dione
CID 43114764
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
1-(4-methyl-3-nitrophenyl)dodecan-1-one
CID 45357994
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 9140356
2-azido-1-(4-methyl-3-nitrophenyl)ethanone
CID 98883094
ethane;4-methyl-3-nitrobenzamide
CID 143806264
2-(3-fluorophenyl)-1-(4-methyl-3-nitrophenyl)ethanone
CID 61079539
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 7694690
1-(4-bromo-3-nitrophenyl)propan-1-one
CID 3362692

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone?
The IUPAC name of 2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone (CID 3110598) is 2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone?
The canonical SMILES for 2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone is Cc1ccc(C(=O)C[n+]2cc(Br)cc(Br)c2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone?
The InChIKey is UCHTZIQOFSGPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2N2O3/c1-9-2-3-10(4-13(9)18(20)21)14(19)8-17-6-11(15)5-12(16)7-17/h2-7H,8H2,1H3/q+1.
What are the key properties of 2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone?
2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone has a molecular weight of 415.06 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone is sourced from PubChem (CID 3110598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).