cyanoiminomethylideneazanide;1-methyl-3-prop-2-enylimidazol-1-ium

C9H11N5 — CID 71310877

IUPACcyanoiminomethylideneazanide;1-methyl-3-prop-2-enylimidazol-1-ium
SMILESC=CCn1cc[n+](C)c1.N#CN=C=[N-]
InChIInChI=1S/C7H11N2.C2N3/c1-3-4-9-6-5-8(2)7-9;3-1-5-2-4/h3,5-7H,1,4H2,2H3;/q+1;-1
InChIKeyLAYIDOPTTZCESY-UHFFFAOYSA-N
MW189.22 g/mol
LogP0.71
Rot. Bonds2

About cyanoiminomethylideneazanide;1-methyl-3-prop-2-enylimidazol-1-ium

cyanoiminomethylideneazanide;1-methyl-3-prop-2-enylimidazol-1-ium (PubChem CID 71310877) has the molecular formula C9H11N5 and a molecular weight of 189.22 g/mol. Its IUPAC name is cyanoiminomethylideneazanide;1-methyl-3-prop-2-enylimidazol-1-ium.

Molecular Properties

Compound Namecyanoiminomethylideneazanide;1-methyl-3-prop-2-enylimidazol-1-ium
PubChem CID71310877
Molecular FormulaC9H11N5
Molecular Weight189.22 g/mol
Exact Mass189.10
IUPAC Namecyanoiminomethylideneazanide;1-methyl-3-prop-2-enylimidazol-1-ium
SMILESC=CCn1cc[n+](C)c1.N#CN=C=[N-]
InChIInChI=1S/C7H11N2.C2N3/c1-3-4-9-6-5-8(2)7-9;3-1-5-2-4/h3,5-7H,1,4H2,2H3;/q+1;-1
InChIKeyLAYIDOPTTZCESY-UHFFFAOYSA-N
XLogP0.71
TPSA67.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 50.71
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': 'isolated_alkene', '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;1-methyl-3-prop-2-enylimidazol-1-ium?
The IUPAC name of cyanoiminomethylideneazanide;1-methyl-3-prop-2-enylimidazol-1-ium (CID 71310877) is cyanoiminomethylideneazanide;1-methyl-3-prop-2-enylimidazol-1-ium.
What is the SMILES notation for cyanoiminomethylideneazanide;1-methyl-3-prop-2-enylimidazol-1-ium?
The canonical SMILES for cyanoiminomethylideneazanide;1-methyl-3-prop-2-enylimidazol-1-ium is C=CCn1cc[n+](C)c1.N#CN=C=[N-].
What is the InChIKey of cyanoiminomethylideneazanide;1-methyl-3-prop-2-enylimidazol-1-ium?
The InChIKey is LAYIDOPTTZCESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N2.C2N3/c1-3-4-9-6-5-8(2)7-9;3-1-5-2-4/h3,5-7H,1,4H2,2H3;/q+1;-1.
What are the key properties of cyanoiminomethylideneazanide;1-methyl-3-prop-2-enylimidazol-1-ium?
cyanoiminomethylideneazanide;1-methyl-3-prop-2-enylimidazol-1-ium has a molecular weight of 189.22 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyanoiminomethylideneazanide;1-methyl-3-prop-2-enylimidazol-1-ium is sourced from PubChem (CID 71310877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).