cyanoiminomethylideneazanide;2-(3-methylimidazol-3-ium-1-yl)ethanol

C8H11N5O — CID 71310541

IUPACcyanoiminomethylideneazanide;2-(3-methylimidazol-3-ium-1-yl)ethanol
SMILESC[n+]1ccn(CCO)c1.N#CN=C=[N-]
InChIInChI=1S/C6H11N2O.C2N3/c1-7-2-3-8(6-7)4-5-9;3-1-5-2-4/h2-3,6,9H,4-5H2,1H3;/q+1;-1
InChIKeyUBQLCZUQCFNAGM-UHFFFAOYSA-N
MW193.21 g/mol
LogP-0.48
Rot. Bonds2

About cyanoiminomethylideneazanide;2-(3-methylimidazol-3-ium-1-yl)ethanol

cyanoiminomethylideneazanide;2-(3-methylimidazol-3-ium-1-yl)ethanol (PubChem CID 71310541) has the molecular formula C8H11N5O and a molecular weight of 193.21 g/mol. Its IUPAC name is cyanoiminomethylideneazanide;2-(3-methylimidazol-3-ium-1-yl)ethanol.

Molecular Properties

Compound Namecyanoiminomethylideneazanide;2-(3-methylimidazol-3-ium-1-yl)ethanol
PubChem CID71310541
Molecular FormulaC8H11N5O
Molecular Weight193.21 g/mol
Exact Mass193.10
IUPAC Namecyanoiminomethylideneazanide;2-(3-methylimidazol-3-ium-1-yl)ethanol
SMILESC[n+]1ccn(CCO)c1.N#CN=C=[N-]
InChIInChI=1S/C6H11N2O.C2N3/c1-7-2-3-8(6-7)4-5-9;3-1-5-2-4/h2-3,6,9H,4-5H2,1H3;/q+1;-1
InChIKeyUBQLCZUQCFNAGM-UHFFFAOYSA-N
XLogP-0.48
TPSA87.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyanoiminomethylideneazanide;2-(3-methylimidazol-3-ium-1-yl)ethanol?
The IUPAC name of cyanoiminomethylideneazanide;2-(3-methylimidazol-3-ium-1-yl)ethanol (CID 71310541) is cyanoiminomethylideneazanide;2-(3-methylimidazol-3-ium-1-yl)ethanol.
What is the SMILES notation for cyanoiminomethylideneazanide;2-(3-methylimidazol-3-ium-1-yl)ethanol?
The canonical SMILES for cyanoiminomethylideneazanide;2-(3-methylimidazol-3-ium-1-yl)ethanol is C[n+]1ccn(CCO)c1.N#CN=C=[N-].
What is the InChIKey of cyanoiminomethylideneazanide;2-(3-methylimidazol-3-ium-1-yl)ethanol?
The InChIKey is UBQLCZUQCFNAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N2O.C2N3/c1-7-2-3-8(6-7)4-5-9;3-1-5-2-4/h2-3,6,9H,4-5H2,1H3;/q+1;-1.
What are the key properties of cyanoiminomethylideneazanide;2-(3-methylimidazol-3-ium-1-yl)ethanol?
cyanoiminomethylideneazanide;2-(3-methylimidazol-3-ium-1-yl)ethanol has a molecular weight of 193.21 g/mol, XLogP of -0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanoiminomethylideneazanide;2-(3-methylimidazol-3-ium-1-yl)ethanol is sourced from PubChem (CID 71310541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).