3,5-dinitro-1,2-diaza-4-azanidacyclopenta-2,5-diene;2-(3-methylimidazol-3-ium-1-yl)ethanol

C8H11N7O5 — CID 139203672

IUPAC3,5-dinitro-1,2-diaza-4-azanidacyclopenta-2,5-diene;2-(3-methylimidazol-3-ium-1-yl)ethanol
SMILESC[n+]1ccn(CCO)c1.O=[N+]([O-])c1nnc([N+](=O)[O-])[n-]1
InChIInChI=1S/C6H11N2O.C2N5O4/c1-7-2-3-8(6-7)4-5-9;8-6(9)1-3-2(5-4-1)7(10)11/h2-3,6,9H,4-5H2,1H3;/q+1;-1
InChIKeyJKPBMDWBKMFIQK-UHFFFAOYSA-N
MW285.22 g/mol
LogP-1.44
Rot. Bonds4

About 3,5-dinitro-1,2-diaza-4-azanidacyclopenta-2,5-diene;2-(3-methylimidazol-3-ium-1-yl)ethanol

3,5-dinitro-1,2-diaza-4-azanidacyclopenta-2,5-diene;2-(3-methylimidazol-3-ium-1-yl)ethanol (PubChem CID 139203672) has the molecular formula C8H11N7O5 and a molecular weight of 285.22 g/mol. Its IUPAC name is 3,5-dinitro-1,2-diaza-4-azanidacyclopenta-2,5-diene;2-(3-methylimidazol-3-ium-1-yl)ethanol.

Molecular Properties

Compound Name3,5-dinitro-1,2-diaza-4-azanidacyclopenta-2,5-diene;2-(3-methylimidazol-3-ium-1-yl)ethanol
PubChem CID139203672
Molecular FormulaC8H11N7O5
Molecular Weight285.22 g/mol
Exact Mass285.08
IUPAC Name3,5-dinitro-1,2-diaza-4-azanidacyclopenta-2,5-diene;2-(3-methylimidazol-3-ium-1-yl)ethanol
SMILESC[n+]1ccn(CCO)c1.O=[N+]([O-])c1nnc([N+](=O)[O-])[n-]1
InChIInChI=1S/C6H11N2O.C2N5O4/c1-7-2-3-8(6-7)4-5-9;8-6(9)1-3-2(5-4-1)7(10)11/h2-3,6,9H,4-5H2,1H3;/q+1;-1
InChIKeyJKPBMDWBKMFIQK-UHFFFAOYSA-N
XLogP-1.44
TPSA155.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 5-1.44
H-Bond Donors ≤ 51
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-1,2-diaza-4-azanidacyclopenta-2,5-diene;2-(3-methylimidazol-3-ium-1-yl)ethanol?
The IUPAC name of 3,5-dinitro-1,2-diaza-4-azanidacyclopenta-2,5-diene;2-(3-methylimidazol-3-ium-1-yl)ethanol (CID 139203672) is 3,5-dinitro-1,2-diaza-4-azanidacyclopenta-2,5-diene;2-(3-methylimidazol-3-ium-1-yl)ethanol.
What is the SMILES notation for 3,5-dinitro-1,2-diaza-4-azanidacyclopenta-2,5-diene;2-(3-methylimidazol-3-ium-1-yl)ethanol?
The canonical SMILES for 3,5-dinitro-1,2-diaza-4-azanidacyclopenta-2,5-diene;2-(3-methylimidazol-3-ium-1-yl)ethanol is C[n+]1ccn(CCO)c1.O=[N+]([O-])c1nnc([N+](=O)[O-])[n-]1.
What is the InChIKey of 3,5-dinitro-1,2-diaza-4-azanidacyclopenta-2,5-diene;2-(3-methylimidazol-3-ium-1-yl)ethanol?
The InChIKey is JKPBMDWBKMFIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N2O.C2N5O4/c1-7-2-3-8(6-7)4-5-9;8-6(9)1-3-2(5-4-1)7(10)11/h2-3,6,9H,4-5H2,1H3;/q+1;-1.
What are the key properties of 3,5-dinitro-1,2-diaza-4-azanidacyclopenta-2,5-diene;2-(3-methylimidazol-3-ium-1-yl)ethanol?
3,5-dinitro-1,2-diaza-4-azanidacyclopenta-2,5-diene;2-(3-methylimidazol-3-ium-1-yl)ethanol has a molecular weight of 285.22 g/mol, XLogP of -1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-1,2-diaza-4-azanidacyclopenta-2,5-diene;2-(3-methylimidazol-3-ium-1-yl)ethanol is sourced from PubChem (CID 139203672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).