5-methyl-1,4-dinitroimidazole

C4H4N4O4 — CID 13388425

IUPAC5-methyl-1,4-dinitroimidazole
SMILESCc1c([N+](=O)[O-])ncn1[N+](=O)[O-]
InChIInChI=1S/C4H4N4O4/c1-3-4(7(9)10)5-2-6(3)8(11)12/h2H,1H3
InChIKeyIHZJEUKQRREQAB-UHFFFAOYSA-N
MW172.10 g/mol
LogP0.14
Rot. Bonds2

About 5-methyl-1,4-dinitroimidazole

5-methyl-1,4-dinitroimidazole (PubChem CID 13388425) has the molecular formula C4H4N4O4 and a molecular weight of 172.10 g/mol. Its IUPAC name is 5-methyl-1,4-dinitroimidazole.

Molecular Properties

Compound Name5-methyl-1,4-dinitroimidazole
PubChem CID13388425
Molecular FormulaC4H4N4O4
Molecular Weight172.10 g/mol
Exact Mass172.02
IUPAC Name5-methyl-1,4-dinitroimidazole
SMILESCc1c([N+](=O)[O-])ncn1[N+](=O)[O-]
InChIInChI=1S/C4H4N4O4/c1-3-4(7(9)10)5-2-6(3)8(11)12/h2H,1H3
InChIKeyIHZJEUKQRREQAB-UHFFFAOYSA-N
XLogP0.14
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 ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 5-methyl-1,4-dinitroimidazole?
The IUPAC name of 5-methyl-1,4-dinitroimidazole (CID 13388425) is 5-methyl-1,4-dinitroimidazole.
What is the SMILES notation for 5-methyl-1,4-dinitroimidazole?
The canonical SMILES for 5-methyl-1,4-dinitroimidazole is Cc1c([N+](=O)[O-])ncn1[N+](=O)[O-].
What is the InChIKey of 5-methyl-1,4-dinitroimidazole?
The InChIKey is IHZJEUKQRREQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N4O4/c1-3-4(7(9)10)5-2-6(3)8(11)12/h2H,1H3.
What are the key properties of 5-methyl-1,4-dinitroimidazole?
5-methyl-1,4-dinitroimidazole has a molecular weight of 172.10 g/mol, XLogP of 0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,4-dinitroimidazole is sourced from PubChem (CID 13388425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).