1-ethyl-5-methylimidazole;2,4,6-trinitrophenol

C12H13N5O7 — CID 71397506

IUPAC1-ethyl-5-methylimidazole;2,4,6-trinitrophenol
SMILESCCn1cncc1C.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O7.C6H10N2/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;1-3-8-5-7-4-6(8)2/h1-2,10H;4-5H,3H2,1-2H3
InChIKeyDEDAIAKMCWFARI-UHFFFAOYSA-N
MW339.26 g/mol
LogP2.33
Rot. Bonds4

About 1-ethyl-5-methylimidazole;2,4,6-trinitrophenol

1-ethyl-5-methylimidazole;2,4,6-trinitrophenol (PubChem CID 71397506) has the molecular formula C12H13N5O7 and a molecular weight of 339.26 g/mol. Its IUPAC name is 1-ethyl-5-methylimidazole;2,4,6-trinitrophenol.

Molecular Properties

Compound Name1-ethyl-5-methylimidazole;2,4,6-trinitrophenol
PubChem CID71397506
Molecular FormulaC12H13N5O7
Molecular Weight339.26 g/mol
Exact Mass339.08
IUPAC Name1-ethyl-5-methylimidazole;2,4,6-trinitrophenol
SMILESCCn1cncc1C.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O7.C6H10N2/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;1-3-8-5-7-4-6(8)2/h1-2,10H;4-5H,3H2,1-2H3
InChIKeyDEDAIAKMCWFARI-UHFFFAOYSA-N
XLogP2.33
TPSA167.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-methylimidazole;2,4,6-trinitrophenol?
The IUPAC name of 1-ethyl-5-methylimidazole;2,4,6-trinitrophenol (CID 71397506) is 1-ethyl-5-methylimidazole;2,4,6-trinitrophenol.
What is the SMILES notation for 1-ethyl-5-methylimidazole;2,4,6-trinitrophenol?
The canonical SMILES for 1-ethyl-5-methylimidazole;2,4,6-trinitrophenol is CCn1cncc1C.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-ethyl-5-methylimidazole;2,4,6-trinitrophenol?
The InChIKey is DEDAIAKMCWFARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O7.C6H10N2/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;1-3-8-5-7-4-6(8)2/h1-2,10H;4-5H,3H2,1-2H3.
What are the key properties of 1-ethyl-5-methylimidazole;2,4,6-trinitrophenol?
1-ethyl-5-methylimidazole;2,4,6-trinitrophenol has a molecular weight of 339.26 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-methylimidazole;2,4,6-trinitrophenol is sourced from PubChem (CID 71397506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).