N-hydroxy-4,4-di(imidazol-1-yl)cyclohexa-1,5-diene-1-carbonitrilium

C13H12N5O+ — CID 87541078

IUPACN-hydroxy-4,4-di(imidazol-1-yl)cyclohexa-1,5-diene-1-carbonitrilium
SMILESO[N+]#CC1=CCC(n2ccnc2)(n2ccnc2)C=C1
InChIInChI=1S/C13H11N5O/c19-16-9-12-1-3-13(4-2-12,17-7-5-14-10-17)18-8-6-15-11-18/h1-3,5-8,10-11H,4H2/p+1
InChIKeyLVNMJZGMMMQXML-UHFFFAOYSA-O
MW254.27 g/mol
LogP1.89
Rot. Bonds2

About N-hydroxy-4,4-di(imidazol-1-yl)cyclohexa-1,5-diene-1-carbonitrilium

N-hydroxy-4,4-di(imidazol-1-yl)cyclohexa-1,5-diene-1-carbonitrilium (PubChem CID 87541078) has the molecular formula C13H12N5O+ and a molecular weight of 254.27 g/mol. Its IUPAC name is N-hydroxy-4,4-di(imidazol-1-yl)cyclohexa-1,5-diene-1-carbonitrilium.

Molecular Properties

Compound NameN-hydroxy-4,4-di(imidazol-1-yl)cyclohexa-1,5-diene-1-carbonitrilium
PubChem CID87541078
Molecular FormulaC13H12N5O+
Molecular Weight254.27 g/mol
Exact Mass254.10
IUPAC NameN-hydroxy-4,4-di(imidazol-1-yl)cyclohexa-1,5-diene-1-carbonitrilium
SMILESO[N+]#CC1=CCC(n2ccnc2)(n2ccnc2)C=C1
InChIInChI=1S/C13H11N5O/c19-16-9-12-1-3-13(4-2-12,17-7-5-14-10-17)18-8-6-15-11-18/h1-3,5-8,10-11H,4H2/p+1
InChIKeyLVNMJZGMMMQXML-UHFFFAOYSA-O
XLogP1.89
TPSA60.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4,4-di(imidazol-1-yl)cyclohexa-1,5-diene-1-carbonitrilium?
The IUPAC name of N-hydroxy-4,4-di(imidazol-1-yl)cyclohexa-1,5-diene-1-carbonitrilium (CID 87541078) is N-hydroxy-4,4-di(imidazol-1-yl)cyclohexa-1,5-diene-1-carbonitrilium.
What is the SMILES notation for N-hydroxy-4,4-di(imidazol-1-yl)cyclohexa-1,5-diene-1-carbonitrilium?
The canonical SMILES for N-hydroxy-4,4-di(imidazol-1-yl)cyclohexa-1,5-diene-1-carbonitrilium is O[N+]#CC1=CCC(n2ccnc2)(n2ccnc2)C=C1.
What is the InChIKey of N-hydroxy-4,4-di(imidazol-1-yl)cyclohexa-1,5-diene-1-carbonitrilium?
The InChIKey is LVNMJZGMMMQXML-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H11N5O/c19-16-9-12-1-3-13(4-2-12,17-7-5-14-10-17)18-8-6-15-11-18/h1-3,5-8,10-11H,4H2/p+1.
What are the key properties of N-hydroxy-4,4-di(imidazol-1-yl)cyclohexa-1,5-diene-1-carbonitrilium?
N-hydroxy-4,4-di(imidazol-1-yl)cyclohexa-1,5-diene-1-carbonitrilium has a molecular weight of 254.27 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4,4-di(imidazol-1-yl)cyclohexa-1,5-diene-1-carbonitrilium is sourced from PubChem (CID 87541078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).