1,4-dimethylimidazole;1-methyl-5-nitroimidazole

C9H13N5O2 — CID 158359273

IUPAC1,4-dimethylimidazole;1-methyl-5-nitroimidazole
SMILESCc1cn(C)cn1.Cn1cncc1[N+](=O)[O-]
InChIInChI=1S/C5H8N2.C4H5N3O2/c1-5-3-7(2)4-6-5;1-6-3-5-2-4(6)7(8)9/h3-4H,1-2H3;2-3H,1H3
InChIKeyGTGOXXWKOFDLSM-UHFFFAOYSA-N
MW223.24 g/mol
LogP1.06
Rot. Bonds1

About 1,4-dimethylimidazole;1-methyl-5-nitroimidazole

1,4-dimethylimidazole;1-methyl-5-nitroimidazole (PubChem CID 158359273) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is 1,4-dimethylimidazole;1-methyl-5-nitroimidazole.

Molecular Properties

Compound Name1,4-dimethylimidazole;1-methyl-5-nitroimidazole
PubChem CID158359273
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Name1,4-dimethylimidazole;1-methyl-5-nitroimidazole
SMILESCc1cn(C)cn1.Cn1cncc1[N+](=O)[O-]
InChIInChI=1S/C5H8N2.C4H5N3O2/c1-5-3-7(2)4-6-5;1-6-3-5-2-4(6)7(8)9/h3-4H,1-2H3;2-3H,1H3
InChIKeyGTGOXXWKOFDLSM-UHFFFAOYSA-N
XLogP1.06
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,4-dimethylimidazole;1-methyl-5-nitroimidazole?
The IUPAC name of 1,4-dimethylimidazole;1-methyl-5-nitroimidazole (CID 158359273) is 1,4-dimethylimidazole;1-methyl-5-nitroimidazole.
What is the SMILES notation for 1,4-dimethylimidazole;1-methyl-5-nitroimidazole?
The canonical SMILES for 1,4-dimethylimidazole;1-methyl-5-nitroimidazole is Cc1cn(C)cn1.Cn1cncc1[N+](=O)[O-].
What is the InChIKey of 1,4-dimethylimidazole;1-methyl-5-nitroimidazole?
The InChIKey is GTGOXXWKOFDLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2.C4H5N3O2/c1-5-3-7(2)4-6-5;1-6-3-5-2-4(6)7(8)9/h3-4H,1-2H3;2-3H,1H3.
What are the key properties of 1,4-dimethylimidazole;1-methyl-5-nitroimidazole?
1,4-dimethylimidazole;1-methyl-5-nitroimidazole has a molecular weight of 223.24 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylimidazole;1-methyl-5-nitroimidazole is sourced from PubChem (CID 158359273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).