[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino] cyanate

C8H8N3O+ — CID 91872166

IUPAC[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino] cyanate
SMILESC[n+]1ccc(/C=N/OC#N)cc1
InChIInChI=1S/C8H8N3O/c1-11-4-2-8(3-5-11)6-10-12-7-9/h2-6H,1H3/q+1/b10-6+
InChIKeyRIEFTSBPWIPFFO-UXBLZVDNSA-N
MW162.17 g/mol
LogP0.34
Rot. Bonds2

About [(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino] cyanate

[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino] cyanate (PubChem CID 91872166) has the molecular formula C8H8N3O+ and a molecular weight of 162.17 g/mol. Its IUPAC name is [(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino] cyanate.

Molecular Properties

Compound Name[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino] cyanate
PubChem CID91872166
Molecular FormulaC8H8N3O+
Molecular Weight162.17 g/mol
Exact Mass162.07
IUPAC Name[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino] cyanate
SMILESC[n+]1ccc(/C=N/OC#N)cc1
InChIInChI=1S/C8H8N3O/c1-11-4-2-8(3-5-11)6-10-12-7-9/h2-6H,1H3/q+1/b10-6+
InChIKeyRIEFTSBPWIPFFO-UXBLZVDNSA-N
XLogP0.34
TPSA49.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.17
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 [(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino] cyanate?
The IUPAC name of [(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino] cyanate (CID 91872166) is [(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino] cyanate.
What is the SMILES notation for [(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino] cyanate?
The canonical SMILES for [(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino] cyanate is C[n+]1ccc(/C=N/OC#N)cc1.
What is the InChIKey of [(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino] cyanate?
The InChIKey is RIEFTSBPWIPFFO-UXBLZVDNSA-N. The full InChI is InChI=1S/C8H8N3O/c1-11-4-2-8(3-5-11)6-10-12-7-9/h2-6H,1H3/q+1/b10-6+.
What are the key properties of [(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino] cyanate?
[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino] cyanate has a molecular weight of 162.17 g/mol, XLogP of 0.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino] cyanate is sourced from PubChem (CID 91872166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).