2,4-dimethyl-5-nitro-1H-imidazole;hydrochloride

C5H8ClN3O2 — CID 137278553

IUPAC2,4-dimethyl-5-nitro-1H-imidazole;hydrochloride
SMILESCc1nc(C)c([N+](=O)[O-])[nH]1.Cl
InChIInChI=1S/C5H7N3O2.ClH/c1-3-5(8(9)10)7-4(2)6-3;/h1-2H3,(H,6,7);1H
InChIKeyXGQIPJJVTNJQGS-UHFFFAOYSA-N
MW177.59 g/mol
LogP1.36
Rot. Bonds1

About 2,4-dimethyl-5-nitro-1H-imidazole;hydrochloride

2,4-dimethyl-5-nitro-1H-imidazole;hydrochloride (PubChem CID 137278553) has the molecular formula C5H8ClN3O2 and a molecular weight of 177.59 g/mol. Its IUPAC name is 2,4-dimethyl-5-nitro-1H-imidazole;hydrochloride.

Molecular Properties

Compound Name2,4-dimethyl-5-nitro-1H-imidazole;hydrochloride
PubChem CID137278553
Molecular FormulaC5H8ClN3O2
Molecular Weight177.59 g/mol
Exact Mass177.03
IUPAC Name2,4-dimethyl-5-nitro-1H-imidazole;hydrochloride
SMILESCc1nc(C)c([N+](=O)[O-])[nH]1.Cl
InChIInChI=1S/C5H7N3O2.ClH/c1-3-5(8(9)10)7-4(2)6-3;/h1-2H3,(H,6,7);1H
InChIKeyXGQIPJJVTNJQGS-UHFFFAOYSA-N
XLogP1.36
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.59
LogP ≤ 51.36
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-dimethyl-5-nitro-1H-imidazole;hydrochloride?
The IUPAC name of 2,4-dimethyl-5-nitro-1H-imidazole;hydrochloride (CID 137278553) is 2,4-dimethyl-5-nitro-1H-imidazole;hydrochloride.
What is the SMILES notation for 2,4-dimethyl-5-nitro-1H-imidazole;hydrochloride?
The canonical SMILES for 2,4-dimethyl-5-nitro-1H-imidazole;hydrochloride is Cc1nc(C)c([N+](=O)[O-])[nH]1.Cl.
What is the InChIKey of 2,4-dimethyl-5-nitro-1H-imidazole;hydrochloride?
The InChIKey is XGQIPJJVTNJQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2.ClH/c1-3-5(8(9)10)7-4(2)6-3;/h1-2H3,(H,6,7);1H.
What are the key properties of 2,4-dimethyl-5-nitro-1H-imidazole;hydrochloride?
2,4-dimethyl-5-nitro-1H-imidazole;hydrochloride has a molecular weight of 177.59 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-nitro-1H-imidazole;hydrochloride is sourced from PubChem (CID 137278553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).