ethyl 2-(2,4-dinitroimidazol-1-yl)acetate

C7H8N4O6 — CID 3103713

IUPACethyl 2-(2,4-dinitroimidazol-1-yl)acetate
SMILESCCOC(=O)Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-]
InChIInChI=1S/C7H8N4O6/c1-2-17-6(12)4-9-3-5(10(13)14)8-7(9)11(15)16/h3H,2,4H2,1H3
InChIKeyDDCMMHFKQIPWRB-UHFFFAOYSA-N
MW244.16 g/mol
LogP0.26
Rot. Bonds5

About ethyl 2-(2,4-dinitroimidazol-1-yl)acetate

ethyl 2-(2,4-dinitroimidazol-1-yl)acetate (PubChem CID 3103713) has the molecular formula C7H8N4O6 and a molecular weight of 244.16 g/mol. Its IUPAC name is ethyl 2-(2,4-dinitroimidazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,4-dinitroimidazol-1-yl)acetate
PubChem CID3103713
Molecular FormulaC7H8N4O6
Molecular Weight244.16 g/mol
Exact Mass244.04
IUPAC Nameethyl 2-(2,4-dinitroimidazol-1-yl)acetate
SMILESCCOC(=O)Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-]
InChIInChI=1S/C7H8N4O6/c1-2-17-6(12)4-9-3-5(10(13)14)8-7(9)11(15)16/h3H,2,4H2,1H3
InChIKeyDDCMMHFKQIPWRB-UHFFFAOYSA-N
XLogP0.26
TPSA130.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 ethyl 2-(2,4-dinitroimidazol-1-yl)acetate?
The IUPAC name of ethyl 2-(2,4-dinitroimidazol-1-yl)acetate (CID 3103713) is ethyl 2-(2,4-dinitroimidazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2,4-dinitroimidazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(2,4-dinitroimidazol-1-yl)acetate is CCOC(=O)Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(2,4-dinitroimidazol-1-yl)acetate?
The InChIKey is DDCMMHFKQIPWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O6/c1-2-17-6(12)4-9-3-5(10(13)14)8-7(9)11(15)16/h3H,2,4H2,1H3.
What are the key properties of ethyl 2-(2,4-dinitroimidazol-1-yl)acetate?
ethyl 2-(2,4-dinitroimidazol-1-yl)acetate has a molecular weight of 244.16 g/mol, XLogP of 0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-dinitroimidazol-1-yl)acetate is sourced from PubChem (CID 3103713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).