(3-ethyl-1,4-dinitro-2H-imidazol-2-yl)methanol

C6H10N4O5 — CID 87639248

IUPAC(3-ethyl-1,4-dinitro-2H-imidazol-2-yl)methanol
SMILESCCN1C([N+](=O)[O-])=CN([N+](=O)[O-])C1CO
InChIInChI=1S/C6H10N4O5/c1-2-7-5(9(12)13)3-8(10(14)15)6(7)4-11/h3,6,11H,2,4H2,1H3
InChIKeyOZLBZBHKDRAWBM-UHFFFAOYSA-N
MW218.17 g/mol
LogP-0.79
Rot. Bonds4

About (3-ethyl-1,4-dinitro-2H-imidazol-2-yl)methanol

(3-ethyl-1,4-dinitro-2H-imidazol-2-yl)methanol (PubChem CID 87639248) has the molecular formula C6H10N4O5 and a molecular weight of 218.17 g/mol. Its IUPAC name is (3-ethyl-1,4-dinitro-2H-imidazol-2-yl)methanol.

Molecular Properties

Compound Name(3-ethyl-1,4-dinitro-2H-imidazol-2-yl)methanol
PubChem CID87639248
Molecular FormulaC6H10N4O5
Molecular Weight218.17 g/mol
Exact Mass218.07
IUPAC Name(3-ethyl-1,4-dinitro-2H-imidazol-2-yl)methanol
SMILESCCN1C([N+](=O)[O-])=CN([N+](=O)[O-])C1CO
InChIInChI=1S/C6H10N4O5/c1-2-7-5(9(12)13)3-8(10(14)15)6(7)4-11/h3,6,11H,2,4H2,1H3
InChIKeyOZLBZBHKDRAWBM-UHFFFAOYSA-N
XLogP-0.79
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
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 (3-ethyl-1,4-dinitro-2H-imidazol-2-yl)methanol?
The IUPAC name of (3-ethyl-1,4-dinitro-2H-imidazol-2-yl)methanol (CID 87639248) is (3-ethyl-1,4-dinitro-2H-imidazol-2-yl)methanol.
What is the SMILES notation for (3-ethyl-1,4-dinitro-2H-imidazol-2-yl)methanol?
The canonical SMILES for (3-ethyl-1,4-dinitro-2H-imidazol-2-yl)methanol is CCN1C([N+](=O)[O-])=CN([N+](=O)[O-])C1CO.
What is the InChIKey of (3-ethyl-1,4-dinitro-2H-imidazol-2-yl)methanol?
The InChIKey is OZLBZBHKDRAWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O5/c1-2-7-5(9(12)13)3-8(10(14)15)6(7)4-11/h3,6,11H,2,4H2,1H3.
What are the key properties of (3-ethyl-1,4-dinitro-2H-imidazol-2-yl)methanol?
(3-ethyl-1,4-dinitro-2H-imidazol-2-yl)methanol has a molecular weight of 218.17 g/mol, XLogP of -0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1,4-dinitro-2H-imidazol-2-yl)methanol is sourced from PubChem (CID 87639248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).