3-[3-(4-nitrophenyl)propyl]-1H-imidazol-3-ium bromide

C12H14BrN3O2 — CID 67200384

IUPAC3-[3-(4-nitrophenyl)propyl]-1H-imidazol-3-ium bromide
SMILESO=[N+]([O-])c1ccc(CCC[n+]2cc[nH]c2)cc1.[Br-]
InChIInChI=1S/C12H13N3O2.BrH/c16-15(17)12-5-3-11(4-6-12)2-1-8-14-9-7-13-10-14;/h3-7,9-10H,1-2,8H2;1H
InChIKeyRQDKMWLZABQGKL-UHFFFAOYSA-N
MW312.17 g/mol
LogP-1.15
Rot. Bonds5

About 3-[3-(4-nitrophenyl)propyl]-1H-imidazol-3-ium bromide

3-[3-(4-nitrophenyl)propyl]-1H-imidazol-3-ium bromide (PubChem CID 67200384) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 3-[3-(4-nitrophenyl)propyl]-1H-imidazol-3-ium bromide.

Molecular Properties

Compound Name3-[3-(4-nitrophenyl)propyl]-1H-imidazol-3-ium bromide
PubChem CID67200384
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name3-[3-(4-nitrophenyl)propyl]-1H-imidazol-3-ium bromide
SMILESO=[N+]([O-])c1ccc(CCC[n+]2cc[nH]c2)cc1.[Br-]
InChIInChI=1S/C12H13N3O2.BrH/c16-15(17)12-5-3-11(4-6-12)2-1-8-14-9-7-13-10-14;/h3-7,9-10H,1-2,8H2;1H
InChIKeyRQDKMWLZABQGKL-UHFFFAOYSA-N
XLogP-1.15
TPSA62.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 5-1.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-(4-nitrophenyl)butylazanium bromide
CID 163585899
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
6-(4-nitrophenyl)hexane-1-thiol
CID 10586091
1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium
CID 23338495
5-(4-nitrophenyl)pentanenitrile
CID 13350834
1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene
CID 141240349
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
ethane;1-nitro-4-propylbenzene
CID 123575523
2-(4-nitrophenyl)ethylazanium nitrate
CID 140513510
1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene
CID 154265214
(3S)-3-methyl-1-[3-(4-nitrophenyl)propyl]piperazine
CID 170459827
(3R)-3-methyl-1-[3-(4-nitrophenyl)propyl]piperazine
CID 170459829

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-nitrophenyl)propyl]-1H-imidazol-3-ium bromide?
The IUPAC name of 3-[3-(4-nitrophenyl)propyl]-1H-imidazol-3-ium bromide (CID 67200384) is 3-[3-(4-nitrophenyl)propyl]-1H-imidazol-3-ium bromide.
What is the SMILES notation for 3-[3-(4-nitrophenyl)propyl]-1H-imidazol-3-ium bromide?
The canonical SMILES for 3-[3-(4-nitrophenyl)propyl]-1H-imidazol-3-ium bromide is O=[N+]([O-])c1ccc(CCC[n+]2cc[nH]c2)cc1.[Br-].
What is the InChIKey of 3-[3-(4-nitrophenyl)propyl]-1H-imidazol-3-ium bromide?
The InChIKey is RQDKMWLZABQGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.BrH/c16-15(17)12-5-3-11(4-6-12)2-1-8-14-9-7-13-10-14;/h3-7,9-10H,1-2,8H2;1H.
What are the key properties of 3-[3-(4-nitrophenyl)propyl]-1H-imidazol-3-ium bromide?
3-[3-(4-nitrophenyl)propyl]-1H-imidazol-3-ium bromide has a molecular weight of 312.17 g/mol, XLogP of -1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-nitrophenyl)propyl]-1H-imidazol-3-ium bromide is sourced from PubChem (CID 67200384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).