2-(3-methyl-2,5-dinitro-2H-imidazol-1-yl)ethanol

C6H10N4O5 — CID 87639249

IUPAC2-(3-methyl-2,5-dinitro-2H-imidazol-1-yl)ethanol
SMILESCN1C=C([N+](=O)[O-])N(CCO)C1[N+](=O)[O-]
InChIInChI=1S/C6H10N4O5/c1-7-4-5(9(12)13)8(2-3-11)6(7)10(14)15/h4,6,11H,2-3H2,1H3
InChIKeyAUBQCXWCVTXIDP-UHFFFAOYSA-N
MW218.17 g/mol
LogP-1.14
Rot. Bonds4

About 2-(3-methyl-2,5-dinitro-2H-imidazol-1-yl)ethanol

2-(3-methyl-2,5-dinitro-2H-imidazol-1-yl)ethanol (PubChem CID 87639249) has the molecular formula C6H10N4O5 and a molecular weight of 218.17 g/mol. Its IUPAC name is 2-(3-methyl-2,5-dinitro-2H-imidazol-1-yl)ethanol.

Molecular Properties

Compound Name2-(3-methyl-2,5-dinitro-2H-imidazol-1-yl)ethanol
PubChem CID87639249
Molecular FormulaC6H10N4O5
Molecular Weight218.17 g/mol
Exact Mass218.07
IUPAC Name2-(3-methyl-2,5-dinitro-2H-imidazol-1-yl)ethanol
SMILESCN1C=C([N+](=O)[O-])N(CCO)C1[N+](=O)[O-]
InChIInChI=1S/C6H10N4O5/c1-7-4-5(9(12)13)8(2-3-11)6(7)10(14)15/h4,6,11H,2-3H2,1H3
InChIKeyAUBQCXWCVTXIDP-UHFFFAOYSA-N
XLogP-1.14
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
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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Related Compounds

(3-Methyl-5-nitro-1,2-dihydroimidazol-2-yl)methanol
CID 70129755
(3-ethyl-1,4-dinitro-2H-imidazol-2-yl)methanol
CID 87639248
2-(3-methyl-5-nitro-2H-imidazol-1-yl)ethanol
CID 122529095
2-(3-methyl-2-nitro-2H-imidazol-1-yl)ethanol
CID 135207421
2-(3-methyl-2H-imidazol-1-yl)ethanol;nitric acid
CID 175422160

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2,5-dinitro-2H-imidazol-1-yl)ethanol?
The IUPAC name of 2-(3-methyl-2,5-dinitro-2H-imidazol-1-yl)ethanol (CID 87639249) is 2-(3-methyl-2,5-dinitro-2H-imidazol-1-yl)ethanol.
What is the SMILES notation for 2-(3-methyl-2,5-dinitro-2H-imidazol-1-yl)ethanol?
The canonical SMILES for 2-(3-methyl-2,5-dinitro-2H-imidazol-1-yl)ethanol is CN1C=C([N+](=O)[O-])N(CCO)C1[N+](=O)[O-].
What is the InChIKey of 2-(3-methyl-2,5-dinitro-2H-imidazol-1-yl)ethanol?
The InChIKey is AUBQCXWCVTXIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O5/c1-7-4-5(9(12)13)8(2-3-11)6(7)10(14)15/h4,6,11H,2-3H2,1H3.
What are the key properties of 2-(3-methyl-2,5-dinitro-2H-imidazol-1-yl)ethanol?
2-(3-methyl-2,5-dinitro-2H-imidazol-1-yl)ethanol has a molecular weight of 218.17 g/mol, XLogP of -1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2,5-dinitro-2H-imidazol-1-yl)ethanol is sourced from PubChem (CID 87639249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).