5-isocyano-1H-imidazole-4-carbonitrile

C5H2N4 — CID 23561826

IUPAC5-isocyano-1H-imidazole-4-carbonitrile
SMILES[C-]#[N+]c1[nH]cnc1C#N
InChIInChI=1S/C5H2N4/c1-7-5-4(2-6)8-3-9-5/h3H,(H,8,9)
InChIKeyBDOYXZBBSBKLQG-UHFFFAOYSA-N
MW118.10 g/mol
LogP0.83
Rot. Bonds

About 5-isocyano-1H-imidazole-4-carbonitrile

5-isocyano-1H-imidazole-4-carbonitrile (PubChem CID 23561826) has the molecular formula C5H2N4 and a molecular weight of 118.10 g/mol. Its IUPAC name is 5-isocyano-1H-imidazole-4-carbonitrile.

Molecular Properties

Compound Name5-isocyano-1H-imidazole-4-carbonitrile
PubChem CID23561826
Molecular FormulaC5H2N4
Molecular Weight118.10 g/mol
Exact Mass118.03
IUPAC Name5-isocyano-1H-imidazole-4-carbonitrile
SMILES[C-]#[N+]c1[nH]cnc1C#N
InChIInChI=1S/C5H2N4/c1-7-5-4(2-6)8-3-9-5/h3H,(H,8,9)
InChIKeyBDOYXZBBSBKLQG-UHFFFAOYSA-N
XLogP0.83
TPSA56.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.10
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

azane;1H-imidazole-4,5-dicarbonitrile
CID 175608883
5-(3-hydroxyprop-1-ynyl)-1H-imidazole-4-carbonitrile
CID 14986207
5-pent-1-ynyl-1H-imidazole-4-carbonitrile
CID 139725891
2-bromo-4,5-diisocyano-1H-imidazole;4,5-diisocyano-1H-imidazole
CID 159942895
5-(3-methylpent-1-ynyl)-1H-imidazole-4-carbonitrile
CID 139725890
5-(3-hydroxypent-1-ynyl)-1H-imidazole-4-carbonitrile
CID 139725884
16,17-diisocyano-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11-tetracarbonitrile
CID 171445898
2-(4-cyano-1H-imidazol-5-yl)-1-methylcyclopropane-1-carboxylic acid
CID 70521353
22,27-diisocyano-2,5,8,11,14,17,20,23,26,29-decazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene-6,7,12,13,21,28-hexacarbonitrile
CID 123955396
22,27-diisocyano-2,5,8,11,14,17,20,23,26,29-decazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene-6,7,12,13,21,28-hexacarbonitrile;3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile
CID 158256825
bis(1H-benzimidazole);hydrate
CID 23293238
3,6-diamino-5-isocyanopyrazine-2-carbonitrile
CID 140915767

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-1H-imidazole-4-carbonitrile?
The IUPAC name of 5-isocyano-1H-imidazole-4-carbonitrile (CID 23561826) is 5-isocyano-1H-imidazole-4-carbonitrile.
What is the SMILES notation for 5-isocyano-1H-imidazole-4-carbonitrile?
The canonical SMILES for 5-isocyano-1H-imidazole-4-carbonitrile is [C-]#[N+]c1[nH]cnc1C#N.
What is the InChIKey of 5-isocyano-1H-imidazole-4-carbonitrile?
The InChIKey is BDOYXZBBSBKLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2N4/c1-7-5-4(2-6)8-3-9-5/h3H,(H,8,9).
What are the key properties of 5-isocyano-1H-imidazole-4-carbonitrile?
5-isocyano-1H-imidazole-4-carbonitrile has a molecular weight of 118.10 g/mol, XLogP of 0.83, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-1H-imidazole-4-carbonitrile is sourced from PubChem (CID 23561826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).