1-[di(imidazol-1-yl)-isocyanomethyl]imidazole

C11H9N7 — CID 134917270

IUPAC1-[di(imidazol-1-yl)-isocyanomethyl]imidazole
SMILES[C-]#[N+]C(n1ccnc1)(n1ccnc1)n1ccnc1
InChIInChI=1S/C11H9N7/c1-12-11(16-5-2-13-8-16,17-6-3-14-9-17)18-7-4-15-10-18/h2-10H
InChIKeyJUMAIKLZLHLANT-UHFFFAOYSA-N
MW239.24 g/mol
LogP0.86
Rot. Bonds3

About 1-[di(imidazol-1-yl)-isocyanomethyl]imidazole

1-[di(imidazol-1-yl)-isocyanomethyl]imidazole (PubChem CID 134917270) has the molecular formula C11H9N7 and a molecular weight of 239.24 g/mol. Its IUPAC name is 1-[di(imidazol-1-yl)-isocyanomethyl]imidazole.

Molecular Properties

Compound Name1-[di(imidazol-1-yl)-isocyanomethyl]imidazole
PubChem CID134917270
Molecular FormulaC11H9N7
Molecular Weight239.24 g/mol
Exact Mass239.09
IUPAC Name1-[di(imidazol-1-yl)-isocyanomethyl]imidazole
SMILES[C-]#[N+]C(n1ccnc1)(n1ccnc1)n1ccnc1
InChIInChI=1S/C11H9N7/c1-12-11(16-5-2-13-8-16,17-6-3-14-9-17)18-7-4-15-10-18/h2-10H
InChIKeyJUMAIKLZLHLANT-UHFFFAOYSA-N
XLogP0.86
TPSA57.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(tribromomethyl)imidazole
CID 174422009
1-(1,1,2,2,2-pentafluoroethyl)imidazole
CID 87105376
2-imidazol-1-ylpropan-2-ol
CID 57110355
1-(1,1,2,2,3,3,3-heptafluoropropyl)imidazole
CID 87105356
(2-imidazol-1-yl-2-methylpropyl) hypoiodite
CID 170391242
1-imidazol-1-ylpropane-1,1-diamine
CID 67171821
2,2-difluoro-2-imidazol-1-ylacetyl fluoride
CID 71775166
1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)imidazole
CID 91373212
imidazol-1-ylalumane
CID 149115498
1-(2-imidazol-1-ylhexan-2-yl)imidazole
CID 174761890
3-imidazol-1-yl-3-methylbutanoic acid
CID 84653037
2-hydroxyimino-3-imidazol-1-yl-N,3-dimethylbutanamide
CID 86738590

Frequently Asked Questions

What is the IUPAC name of 1-[di(imidazol-1-yl)-isocyanomethyl]imidazole?
The IUPAC name of 1-[di(imidazol-1-yl)-isocyanomethyl]imidazole (CID 134917270) is 1-[di(imidazol-1-yl)-isocyanomethyl]imidazole.
What is the SMILES notation for 1-[di(imidazol-1-yl)-isocyanomethyl]imidazole?
The canonical SMILES for 1-[di(imidazol-1-yl)-isocyanomethyl]imidazole is [C-]#[N+]C(n1ccnc1)(n1ccnc1)n1ccnc1.
What is the InChIKey of 1-[di(imidazol-1-yl)-isocyanomethyl]imidazole?
The InChIKey is JUMAIKLZLHLANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N7/c1-12-11(16-5-2-13-8-16,17-6-3-14-9-17)18-7-4-15-10-18/h2-10H.
What are the key properties of 1-[di(imidazol-1-yl)-isocyanomethyl]imidazole?
1-[di(imidazol-1-yl)-isocyanomethyl]imidazole has a molecular weight of 239.24 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[di(imidazol-1-yl)-isocyanomethyl]imidazole is sourced from PubChem (CID 134917270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).