2-(4,5-dinitroimidazol-1-yl)acetate

C5H3N4O6- — CID 7066809

IUPAC2-(4,5-dinitroimidazol-1-yl)acetate
SMILESO=C([O-])Cn1cnc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C5H4N4O6/c10-3(11)1-7-2-6-4(8(12)13)5(7)9(14)15/h2H,1H2,(H,10,11)/p-1
InChIKeyJAFCWYHZBGGMBK-UHFFFAOYSA-M
MW215.10 g/mol
LogP-1.55
Rot. Bonds4

About 2-(4,5-dinitroimidazol-1-yl)acetate

2-(4,5-dinitroimidazol-1-yl)acetate (PubChem CID 7066809) has the molecular formula C5H3N4O6- and a molecular weight of 215.10 g/mol. Its IUPAC name is 2-(4,5-dinitroimidazol-1-yl)acetate.

Molecular Properties

Compound Name2-(4,5-dinitroimidazol-1-yl)acetate
PubChem CID7066809
Molecular FormulaC5H3N4O6-
Molecular Weight215.10 g/mol
Exact Mass215.01
IUPAC Name2-(4,5-dinitroimidazol-1-yl)acetate
SMILESO=C([O-])Cn1cnc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C5H4N4O6/c10-3(11)1-7-2-6-4(8(12)13)5(7)9(14)15/h2H,1H2,(H,10,11)/p-1
InChIKeyJAFCWYHZBGGMBK-UHFFFAOYSA-M
XLogP-1.55
TPSA144.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.10
LogP ≤ 5-1.55
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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Related Compounds

1-(4-chlorophenyl)-2-(4,5-dinitroimidazol-1-yl)ethanone
CID 4979576
2-(4,5-dinitroimidazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)acetamide
CID 4661288
(NE)-N-[3,3-dimethyl-1-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine
CID 20518213
3-[5-(aminomethyl)-4-nitroimidazol-1-yl]propanenitrile
CID 163603031
2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate
CID 7175713
2-(4-morpholin-4-yl-5-nitroimidazol-1-yl)-1-phenylethanone
CID 25270290
tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one);tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one)
CID 161484691
1-(4-methoxy-3,5-dinitropyrazol-1-yl)propan-2-one
CID 178075036
2-methyl-3-(3-methyl-5-nitroimidazol-4-yl)propanoic acid
CID 83885997
N-tert-butyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetamide
CID 18095809
(5-nitro-3-propan-2-ylimidazol-4-yl)methanol
CID 171477912
1-(2-methyl-4,5-dinitroimidazol-1-yl)propan-2-one
CID 25270634

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dinitroimidazol-1-yl)acetate?
The IUPAC name of 2-(4,5-dinitroimidazol-1-yl)acetate (CID 7066809) is 2-(4,5-dinitroimidazol-1-yl)acetate.
What is the SMILES notation for 2-(4,5-dinitroimidazol-1-yl)acetate?
The canonical SMILES for 2-(4,5-dinitroimidazol-1-yl)acetate is O=C([O-])Cn1cnc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 2-(4,5-dinitroimidazol-1-yl)acetate?
The InChIKey is JAFCWYHZBGGMBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H4N4O6/c10-3(11)1-7-2-6-4(8(12)13)5(7)9(14)15/h2H,1H2,(H,10,11)/p-1.
What are the key properties of 2-(4,5-dinitroimidazol-1-yl)acetate?
2-(4,5-dinitroimidazol-1-yl)acetate has a molecular weight of 215.10 g/mol, XLogP of -1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dinitroimidazol-1-yl)acetate is sourced from PubChem (CID 7066809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).