5-isocyanoimidazo[2,1-a]isoquinoline-8-carbonitrile

C13H6N4 — CID 58517472

IUPAC5-isocyanoimidazo[2,1-a]isoquinoline-8-carbonitrile
SMILES[C-]#[N+]c1cc2cc(C#N)ccc2c2nccn12
InChIInChI=1S/C13H6N4/c1-15-12-7-10-6-9(8-14)2-3-11(10)13-16-4-5-17(12)13/h2-7H
InChIKeyAOJUMEMFYODFQP-UHFFFAOYSA-N
MW218.22 g/mol
LogP2.91
Rot. Bonds

About 5-isocyanoimidazo[2,1-a]isoquinoline-8-carbonitrile

5-isocyanoimidazo[2,1-a]isoquinoline-8-carbonitrile (PubChem CID 58517472) has the molecular formula C13H6N4 and a molecular weight of 218.22 g/mol. Its IUPAC name is 5-isocyanoimidazo[2,1-a]isoquinoline-8-carbonitrile.

Molecular Properties

Compound Name5-isocyanoimidazo[2,1-a]isoquinoline-8-carbonitrile
PubChem CID58517472
Molecular FormulaC13H6N4
Molecular Weight218.22 g/mol
Exact Mass218.06
IUPAC Name5-isocyanoimidazo[2,1-a]isoquinoline-8-carbonitrile
SMILES[C-]#[N+]c1cc2cc(C#N)ccc2c2nccn12
InChIInChI=1S/C13H6N4/c1-15-12-7-10-6-9(8-14)2-3-11(10)13-16-4-5-17(12)13/h2-7H
InChIKeyAOJUMEMFYODFQP-UHFFFAOYSA-N
XLogP2.91
TPSA45.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-isocyanotriphenylene-2,6-dicarbonitrile
CID 59565898
4-imidazo[1,2-a]quinoxalin-4-ylbenzonitrile
CID 12911598
6-phenylbenzimidazolo[2,1-a]isoquinoline-3-carbonitrile
CID 71560265
4-[8-formyl-5-(4-methylphenyl)imidazo[1,2-a]pyrazin-6-yl]benzonitrile
CID 118645890
anthracene-2,6-dicarbonitrile
CID 89012264
9-[2-cyano-3-(2-cyano-7-isocyanocarbazol-9-yl)-5-(2,6-dimethyl-4-pyridinyl)phenyl]-7-isocyanocarbazole-2-carbonitrile
CID 140846709
1-propan-2-yloxyisoquinoline-6-carbonitrile
CID 154519195
4-[(2-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]quinoxaline-7-carbonitrile
CID 141279339
8-isocyano-1,10-phenanthroline-3-carbonitrile
CID 88853098
7-bromophenanthrene-2-carbonitrile
CID 129104826
4-pyrrolo[2,3-b]pyridin-1-ylbenzonitrile
CID 53302005
2-propan-2-ylindazole-5-carbonitrile
CID 84718934

Frequently Asked Questions

What is the IUPAC name of 5-isocyanoimidazo[2,1-a]isoquinoline-8-carbonitrile?
The IUPAC name of 5-isocyanoimidazo[2,1-a]isoquinoline-8-carbonitrile (CID 58517472) is 5-isocyanoimidazo[2,1-a]isoquinoline-8-carbonitrile.
What is the SMILES notation for 5-isocyanoimidazo[2,1-a]isoquinoline-8-carbonitrile?
The canonical SMILES for 5-isocyanoimidazo[2,1-a]isoquinoline-8-carbonitrile is [C-]#[N+]c1cc2cc(C#N)ccc2c2nccn12.
What is the InChIKey of 5-isocyanoimidazo[2,1-a]isoquinoline-8-carbonitrile?
The InChIKey is AOJUMEMFYODFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6N4/c1-15-12-7-10-6-9(8-14)2-3-11(10)13-16-4-5-17(12)13/h2-7H.
What are the key properties of 5-isocyanoimidazo[2,1-a]isoquinoline-8-carbonitrile?
5-isocyanoimidazo[2,1-a]isoquinoline-8-carbonitrile has a molecular weight of 218.22 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanoimidazo[2,1-a]isoquinoline-8-carbonitrile is sourced from PubChem (CID 58517472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).