2-(3-nitrophenyl)-4,5-dihydro-1H-imidazol-3-ium chloride

C9H10ClN3O2 — CID 44669927

IUPAC2-(3-nitrophenyl)-4,5-dihydro-1H-imidazol-3-ium chloride
SMILESO=[N+]([O-])c1cccc(C2=[NH+]CCN2)c1.[Cl-]
InChIInChI=1S/C9H9N3O2.ClH/c13-12(14)8-3-1-2-7(6-8)9-10-4-5-11-9;/h1-3,6H,4-5H2,(H,10,11);1H
InChIKeyRNBMIYCXUOTSQT-UHFFFAOYSA-N
MW227.65 g/mol
LogP-3.97
Rot. Bonds2

About 2-(3-nitrophenyl)-4,5-dihydro-1H-imidazol-3-ium chloride

2-(3-nitrophenyl)-4,5-dihydro-1H-imidazol-3-ium chloride (PubChem CID 44669927) has the molecular formula C9H10ClN3O2 and a molecular weight of 227.65 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-4,5-dihydro-1H-imidazol-3-ium chloride.

Molecular Properties

Compound Name2-(3-nitrophenyl)-4,5-dihydro-1H-imidazol-3-ium chloride
PubChem CID44669927
Molecular FormulaC9H10ClN3O2
Molecular Weight227.65 g/mol
Exact Mass227.05
IUPAC Name2-(3-nitrophenyl)-4,5-dihydro-1H-imidazol-3-ium chloride
SMILESO=[N+]([O-])c1cccc(C2=[NH+]CCN2)c1.[Cl-]
InChIInChI=1S/C9H9N3O2.ClH/c13-12(14)8-3-1-2-7(6-8)9-10-4-5-11-9;/h1-3,6H,4-5H2,(H,10,11);1H
InChIKeyRNBMIYCXUOTSQT-UHFFFAOYSA-N
XLogP-3.97
TPSA69.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 5-3.97
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-[3-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-5-nitrophenyl]-4,5-dihydro-1H-imidazol-3-ium
CID 7072772
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
5-(3-nitrophenyl)-2,3-dihydro-1H-isoindole
CID 135218133
nitric acid;4-(3-nitrophenyl)pyridine
CID 71334650
formic acid;1-nitro-3-phenylbenzene
CID 158057338
3-chloro-4-(3-nitrophenyl)pyridazine
CID 174434324
2-(3-nitrophenyl)-1,4-dihydropyridine
CID 70091658
5-(3-nitrophenyl)-1,3-benzodioxole
CID 71197366
CID 66849213
CID 66849213
1-(4-tert-butylphenyl)-3-nitrobenzene
CID 67097835

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-4,5-dihydro-1H-imidazol-3-ium chloride?
The IUPAC name of 2-(3-nitrophenyl)-4,5-dihydro-1H-imidazol-3-ium chloride (CID 44669927) is 2-(3-nitrophenyl)-4,5-dihydro-1H-imidazol-3-ium chloride.
What is the SMILES notation for 2-(3-nitrophenyl)-4,5-dihydro-1H-imidazol-3-ium chloride?
The canonical SMILES for 2-(3-nitrophenyl)-4,5-dihydro-1H-imidazol-3-ium chloride is O=[N+]([O-])c1cccc(C2=[NH+]CCN2)c1.[Cl-].
What is the InChIKey of 2-(3-nitrophenyl)-4,5-dihydro-1H-imidazol-3-ium chloride?
The InChIKey is RNBMIYCXUOTSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2.ClH/c13-12(14)8-3-1-2-7(6-8)9-10-4-5-11-9;/h1-3,6H,4-5H2,(H,10,11);1H.
What are the key properties of 2-(3-nitrophenyl)-4,5-dihydro-1H-imidazol-3-ium chloride?
2-(3-nitrophenyl)-4,5-dihydro-1H-imidazol-3-ium chloride has a molecular weight of 227.65 g/mol, XLogP of -3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-4,5-dihydro-1H-imidazol-3-ium chloride is sourced from PubChem (CID 44669927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).