2-[(4-nitrophenyl)methyl]-1H-imidazole;hydrochloride

C10H10ClN3O2 — CID 131874324

IUPAC2-[(4-nitrophenyl)methyl]-1H-imidazole;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(Cc2ncc[nH]2)cc1
InChIInChI=1S/C10H9N3O2.ClH/c14-13(15)9-3-1-8(2-4-9)7-10-11-5-6-12-10;/h1-6H,7H2,(H,11,12);1H
InChIKeyXSJSMCPIANJFBB-UHFFFAOYSA-N
MW239.66 g/mol
LogP2.33
Rot. Bonds3

About 2-[(4-nitrophenyl)methyl]-1H-imidazole;hydrochloride

2-[(4-nitrophenyl)methyl]-1H-imidazole;hydrochloride (PubChem CID 131874324) has the molecular formula C10H10ClN3O2 and a molecular weight of 239.66 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methyl]-1H-imidazole;hydrochloride.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methyl]-1H-imidazole;hydrochloride
PubChem CID131874324
Molecular FormulaC10H10ClN3O2
Molecular Weight239.66 g/mol
Exact Mass239.05
IUPAC Name2-[(4-nitrophenyl)methyl]-1H-imidazole;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(Cc2ncc[nH]2)cc1
InChIInChI=1S/C10H9N3O2.ClH/c14-13(15)9-3-1-8(2-4-9)7-10-11-5-6-12-10;/h1-6H,7H2,(H,11,12);1H
InChIKeyXSJSMCPIANJFBB-UHFFFAOYSA-N
XLogP2.33
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.33
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methyl]-1H-imidazole;hydrochloride?
The IUPAC name of 2-[(4-nitrophenyl)methyl]-1H-imidazole;hydrochloride (CID 131874324) is 2-[(4-nitrophenyl)methyl]-1H-imidazole;hydrochloride.
What is the SMILES notation for 2-[(4-nitrophenyl)methyl]-1H-imidazole;hydrochloride?
The canonical SMILES for 2-[(4-nitrophenyl)methyl]-1H-imidazole;hydrochloride is Cl.O=[N+]([O-])c1ccc(Cc2ncc[nH]2)cc1.
What is the InChIKey of 2-[(4-nitrophenyl)methyl]-1H-imidazole;hydrochloride?
The InChIKey is XSJSMCPIANJFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2.ClH/c14-13(15)9-3-1-8(2-4-9)7-10-11-5-6-12-10;/h1-6H,7H2,(H,11,12);1H.
What are the key properties of 2-[(4-nitrophenyl)methyl]-1H-imidazole;hydrochloride?
2-[(4-nitrophenyl)methyl]-1H-imidazole;hydrochloride has a molecular weight of 239.66 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methyl]-1H-imidazole;hydrochloride is sourced from PubChem (CID 131874324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).