cyano(nitro)azanide;1-methyl-3-prop-2-ynylimidazol-1-ium

C8H9N5O2 — CID 139042305

IUPACcyano(nitro)azanide;1-methyl-3-prop-2-ynylimidazol-1-ium
SMILESC#CCn1cc[n+](C)c1.N#C[N-][N+](=O)[O-]
InChIInChI=1S/C7H9N2.CN3O2/c1-3-4-9-6-5-8(2)7-9;2-1-3-4(5)6/h1,5-7H,4H2,2H3;/q+1;-1
InChIKeyRROJUPBDUMHDNZ-UHFFFAOYSA-N
MW207.19 g/mol
LogP-0.02
Rot. Bonds2

About cyano(nitro)azanide;1-methyl-3-prop-2-ynylimidazol-1-ium

cyano(nitro)azanide;1-methyl-3-prop-2-ynylimidazol-1-ium (PubChem CID 139042305) has the molecular formula C8H9N5O2 and a molecular weight of 207.19 g/mol. Its IUPAC name is cyano(nitro)azanide;1-methyl-3-prop-2-ynylimidazol-1-ium.

Molecular Properties

Compound Namecyano(nitro)azanide;1-methyl-3-prop-2-ynylimidazol-1-ium
PubChem CID139042305
Molecular FormulaC8H9N5O2
Molecular Weight207.19 g/mol
Exact Mass207.08
IUPAC Namecyano(nitro)azanide;1-methyl-3-prop-2-ynylimidazol-1-ium
SMILESC#CCn1cc[n+](C)c1.N#C[N-][N+](=O)[O-]
InChIInChI=1S/C7H9N2.CN3O2/c1-3-4-9-6-5-8(2)7-9;2-1-3-4(5)6/h1,5-7H,4H2,2H3;/q+1;-1
InChIKeyRROJUPBDUMHDNZ-UHFFFAOYSA-N
XLogP-0.02
TPSA89.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1H-Imidazolium, 3-ethyl-1-methyl-, salt with N-cyanocyanamide (1:1)
CID 11159638
1-Methyl-2-nitroimidazole
CID 15477
1-Butyl-3-methylimidazolium Nitrate
CID 16211113
1-Butyl-3-methylimidazolium Dicyanamide
CID 11171745
1-Ethyl-3-methylimidazolium Nitrate
CID 16211072
1-(prop-2-yn-1-yl)-1H-imidazole
CID 12591942
1-Subsituted 1H-imidazole, 15
CID 45087073
N-(1-methylimidazol-2-yl)-1-nitromethanimine oxide
CID 44398201
1-ethyl-2-ethynyl-1H-imidazole
CID 63976897
2-ethynyl-1-(propan-2-yl)-1H-imidazole
CID 115011279
1-Methyl-3-methylimidazolium nitrate
CID 86109826
3-(2-Nitro-imidazol-1-yl)-propionitrile
CID 12519469

Frequently Asked Questions

What is the IUPAC name of cyano(nitro)azanide;1-methyl-3-prop-2-ynylimidazol-1-ium?
The IUPAC name of cyano(nitro)azanide;1-methyl-3-prop-2-ynylimidazol-1-ium (CID 139042305) is cyano(nitro)azanide;1-methyl-3-prop-2-ynylimidazol-1-ium.
What is the SMILES notation for cyano(nitro)azanide;1-methyl-3-prop-2-ynylimidazol-1-ium?
The canonical SMILES for cyano(nitro)azanide;1-methyl-3-prop-2-ynylimidazol-1-ium is C#CCn1cc[n+](C)c1.N#C[N-][N+](=O)[O-].
What is the InChIKey of cyano(nitro)azanide;1-methyl-3-prop-2-ynylimidazol-1-ium?
The InChIKey is RROJUPBDUMHDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N2.CN3O2/c1-3-4-9-6-5-8(2)7-9;2-1-3-4(5)6/h1,5-7H,4H2,2H3;/q+1;-1.
What are the key properties of cyano(nitro)azanide;1-methyl-3-prop-2-ynylimidazol-1-ium?
cyano(nitro)azanide;1-methyl-3-prop-2-ynylimidazol-1-ium has a molecular weight of 207.19 g/mol, XLogP of -0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyano(nitro)azanide;1-methyl-3-prop-2-ynylimidazol-1-ium is sourced from PubChem (CID 139042305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).