1-(2-methyl-4,5-dinitroimidazol-1-yl)propan-2-one

C7H8N4O5 — CID 25270634

IUPAC1-(2-methyl-4,5-dinitroimidazol-1-yl)propan-2-one
SMILESCC(=O)Cn1c(C)nc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C7H8N4O5/c1-4(12)3-9-5(2)8-6(10(13)14)7(9)11(15)16/h3H2,1-2H3
InChIKeyHWTYMMVQHXOBIY-UHFFFAOYSA-N
MW228.16 g/mol
LogP0.60
Rot. Bonds4

About 1-(2-methyl-4,5-dinitroimidazol-1-yl)propan-2-one

1-(2-methyl-4,5-dinitroimidazol-1-yl)propan-2-one (PubChem CID 25270634) has the molecular formula C7H8N4O5 and a molecular weight of 228.16 g/mol. Its IUPAC name is 1-(2-methyl-4,5-dinitroimidazol-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(2-methyl-4,5-dinitroimidazol-1-yl)propan-2-one
PubChem CID25270634
Molecular FormulaC7H8N4O5
Molecular Weight228.16 g/mol
Exact Mass228.05
IUPAC Name1-(2-methyl-4,5-dinitroimidazol-1-yl)propan-2-one
SMILESCC(=O)Cn1c(C)nc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C7H8N4O5/c1-4(12)3-9-5(2)8-6(10(13)14)7(9)11(15)16/h3H2,1-2H3
InChIKeyHWTYMMVQHXOBIY-UHFFFAOYSA-N
XLogP0.60
TPSA121.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.16
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2-methyl-4,5-dinitroimidazol-1-yl)propan-2-one?
The IUPAC name of 1-(2-methyl-4,5-dinitroimidazol-1-yl)propan-2-one (CID 25270634) is 1-(2-methyl-4,5-dinitroimidazol-1-yl)propan-2-one.
What is the SMILES notation for 1-(2-methyl-4,5-dinitroimidazol-1-yl)propan-2-one?
The canonical SMILES for 1-(2-methyl-4,5-dinitroimidazol-1-yl)propan-2-one is CC(=O)Cn1c(C)nc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 1-(2-methyl-4,5-dinitroimidazol-1-yl)propan-2-one?
The InChIKey is HWTYMMVQHXOBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O5/c1-4(12)3-9-5(2)8-6(10(13)14)7(9)11(15)16/h3H2,1-2H3.
What are the key properties of 1-(2-methyl-4,5-dinitroimidazol-1-yl)propan-2-one?
1-(2-methyl-4,5-dinitroimidazol-1-yl)propan-2-one has a molecular weight of 228.16 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4,5-dinitroimidazol-1-yl)propan-2-one is sourced from PubChem (CID 25270634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).