1-methyl-2-nitroimidazole

C4H5N3O2 — CID 15477

IUPAC1-methyl-2-nitroimidazole
SMILESCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C4H5N3O2/c1-6-3-2-5-4(6)7(8)9/h2-3H,1H3
InChIKeyHBMINVNVQUDERA-UHFFFAOYSA-N
MW127.10 g/mol
LogP0.33
Rot. Bonds1

About 1-methyl-2-nitroimidazole

1-methyl-2-nitroimidazole (PubChem CID 15477) has the molecular formula C4H5N3O2 and a molecular weight of 127.10 g/mol. Its IUPAC name is 1-methyl-2-nitroimidazole.

Molecular Properties

Compound Name1-methyl-2-nitroimidazole
PubChem CID15477
Molecular FormulaC4H5N3O2
Molecular Weight127.10 g/mol
Exact Mass127.04
IUPAC Name1-methyl-2-nitroimidazole
SMILESCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C4H5N3O2/c1-6-3-2-5-4(6)7(8)9/h2-3H,1H3
InChIKeyHBMINVNVQUDERA-UHFFFAOYSA-N
XLogP0.33
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.10
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Dimetridazole
CID 3090
1-Methylimidazole
CID 1390
1,2-Dimethylimidazole
CID 15617
1-Vinylimidazole
CID 66171
1-Ethyl-3-methylimidazolium chloride
CID 2734160
1-Methyl-5-nitroimidazole
CID 18210
1-Methyl-4-nitroimidazole
CID 18209
n-Propylimidazole
CID 118785
1-Ethyl-3-methylimidazolium iodide
CID 11075478
1,3-Dimethylimidazolium Iodide
CID 20334
1-Ethyl-1H-imidazole
CID 81540
1-Methyl-1H-imidazol-2-amine
CID 566321

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-nitroimidazole?
The IUPAC name of 1-methyl-2-nitroimidazole (CID 15477) is 1-methyl-2-nitroimidazole.
What is the SMILES notation for 1-methyl-2-nitroimidazole?
The canonical SMILES for 1-methyl-2-nitroimidazole is Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-2-nitroimidazole?
The InChIKey is HBMINVNVQUDERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2/c1-6-3-2-5-4(6)7(8)9/h2-3H,1H3.
What are the key properties of 1-methyl-2-nitroimidazole?
1-methyl-2-nitroimidazole has a molecular weight of 127.10 g/mol, XLogP of 0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-nitroimidazole is sourced from PubChem (CID 15477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).