1H-imidazol-3-ium-5-ylmethanol;2,4,6-trinitrophenolate

C10H9N5O8 — CID 139066202

IUPAC1H-imidazol-3-ium-5-ylmethanol;2,4,6-trinitrophenolate
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.OCc1c[nH+]c[nH]1
InChIInChI=1S/C6H3N3O7.C4H6N2O/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;7-2-4-1-5-3-6-4/h1-2,10H;1,3,7H,2H2,(H,5,6)
InChIKeyZSHKBAUJMQICOD-UHFFFAOYSA-N
MW327.21 g/mol
LogP-0.19
Rot. Bonds4

About 1H-imidazol-3-ium-5-ylmethanol;2,4,6-trinitrophenolate

1H-imidazol-3-ium-5-ylmethanol;2,4,6-trinitrophenolate (PubChem CID 139066202) has the molecular formula C10H9N5O8 and a molecular weight of 327.21 g/mol. Its IUPAC name is 1H-imidazol-3-ium-5-ylmethanol;2,4,6-trinitrophenolate.

Molecular Properties

Compound Name1H-imidazol-3-ium-5-ylmethanol;2,4,6-trinitrophenolate
PubChem CID139066202
Molecular FormulaC10H9N5O8
Molecular Weight327.21 g/mol
Exact Mass327.05
IUPAC Name1H-imidazol-3-ium-5-ylmethanol;2,4,6-trinitrophenolate
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.OCc1c[nH+]c[nH]1
InChIInChI=1S/C6H3N3O7.C4H6N2O/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;7-2-4-1-5-3-6-4/h1-2,10H;1,3,7H,2H2,(H,5,6)
InChIKeyZSHKBAUJMQICOD-UHFFFAOYSA-N
XLogP-0.19
TPSA202.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
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

Imidazole-4-methanol monopicrate
CID 80514
2-(1H-Imidazol-4-YL)-ethanol, picrate
CID 45047895
2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl N'-[3-(1H-imidazol-5-yl)propyl]carbamimidothioate;2,4,6-trinitrophenol
CID 54587036
Imidazolium picrate
CID 129728960
1H-imidazole;2,4,6-trinitrophenol
CID 20352854
[4-(trifluoromethyl)-1H-imidazol-5-yl]methanol;2,4,6-trinitrophenol
CID 157604947
Histamine picrate
CID 129722535
2-Methyl-1-cyanoimidazolium picrate
CID 129745384
1-Cyanoimidazolium picrate
CID 129745393
4-(Carboxymethyl)-imidazol-3-ium picrate
CID 129763429
1-Aminoimidazolium picrate
CID 129796565
Methylimidazolium picrate
CID 129801066

Frequently Asked Questions

What is the IUPAC name of 1H-imidazol-3-ium-5-ylmethanol;2,4,6-trinitrophenolate?
The IUPAC name of 1H-imidazol-3-ium-5-ylmethanol;2,4,6-trinitrophenolate (CID 139066202) is 1H-imidazol-3-ium-5-ylmethanol;2,4,6-trinitrophenolate.
What is the SMILES notation for 1H-imidazol-3-ium-5-ylmethanol;2,4,6-trinitrophenolate?
The canonical SMILES for 1H-imidazol-3-ium-5-ylmethanol;2,4,6-trinitrophenolate is O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.OCc1c[nH+]c[nH]1.
What is the InChIKey of 1H-imidazol-3-ium-5-ylmethanol;2,4,6-trinitrophenolate?
The InChIKey is ZSHKBAUJMQICOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O7.C4H6N2O/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;7-2-4-1-5-3-6-4/h1-2,10H;1,3,7H,2H2,(H,5,6).
What are the key properties of 1H-imidazol-3-ium-5-ylmethanol;2,4,6-trinitrophenolate?
1H-imidazol-3-ium-5-ylmethanol;2,4,6-trinitrophenolate has a molecular weight of 327.21 g/mol, XLogP of -0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-3-ium-5-ylmethanol;2,4,6-trinitrophenolate is sourced from PubChem (CID 139066202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).