1-methyl-2,4-dinitroimidazole

C4H4N4O4 — CID 21276

IUPAC1-methyl-2,4-dinitroimidazole
SMILESCn1cc([N+](=O)[O-])nc1[N+](=O)[O-]
InChIInChI=1S/C4H4N4O4/c1-6-2-3(7(9)10)5-4(6)8(11)12/h2H,1H3
InChIKeyGHLBJBRVTJECDP-UHFFFAOYSA-N
MW172.10 g/mol
LogP0.24
Rot. Bonds2

About 1-methyl-2,4-dinitroimidazole

1-methyl-2,4-dinitroimidazole (PubChem CID 21276) has the molecular formula C4H4N4O4 and a molecular weight of 172.10 g/mol. Its IUPAC name is 1-methyl-2,4-dinitroimidazole.

Molecular Properties

Compound Name1-methyl-2,4-dinitroimidazole
PubChem CID21276
Molecular FormulaC4H4N4O4
Molecular Weight172.10 g/mol
Exact Mass172.02
IUPAC Name1-methyl-2,4-dinitroimidazole
SMILESCn1cc([N+](=O)[O-])nc1[N+](=O)[O-]
InChIInChI=1S/C4H4N4O4/c1-6-2-3(7(9)10)5-4(6)8(11)12/h2H,1H3
InChIKeyGHLBJBRVTJECDP-UHFFFAOYSA-N
XLogP0.24
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.10
LogP ≤ 50.24
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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Related Compounds

Metronidazole
CID 4173
Ipronidazole
CID 26951
Dimetridazole
CID 3090
1-Methyl-5-nitroimidazole
CID 18210
2,4-Dinitroimidazole
CID 21275
1-(2-Chloroethyl)-2-methyl-5-nitroimidazole
CID 83210
1-Methyl-4-nitroimidazole
CID 18209
Dtp-348
CID 57413968
1-Methyl-2-nitroimidazole
CID 15477
89128-08-5
CID 319755
Isometronidazole
CID 69715
2-Hydroxymethyl-1-methyl-5-nitroimidazole
CID 557356

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,4-dinitroimidazole?
The IUPAC name of 1-methyl-2,4-dinitroimidazole (CID 21276) is 1-methyl-2,4-dinitroimidazole.
What is the SMILES notation for 1-methyl-2,4-dinitroimidazole?
The canonical SMILES for 1-methyl-2,4-dinitroimidazole is Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-2,4-dinitroimidazole?
The InChIKey is GHLBJBRVTJECDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N4O4/c1-6-2-3(7(9)10)5-4(6)8(11)12/h2H,1H3.
What are the key properties of 1-methyl-2,4-dinitroimidazole?
1-methyl-2,4-dinitroimidazole has a molecular weight of 172.10 g/mol, XLogP of 0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,4-dinitroimidazole is sourced from PubChem (CID 21276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).