8-ethynylquinoline-7-carbonitrile

C12H6N2 — CID 121226483

IUPAC8-ethynylquinoline-7-carbonitrile
SMILESC#Cc1c(C#N)ccc2cccnc12
InChIInChI=1S/C12H6N2/c1-2-11-10(8-13)6-5-9-4-3-7-14-12(9)11/h1,3-7H
InChIKeyLZKKIHMNRJLBNQ-UHFFFAOYSA-N
MW178.19 g/mol
LogP2.09
Rot. Bonds

About 8-ethynylquinoline-7-carbonitrile

8-ethynylquinoline-7-carbonitrile (PubChem CID 121226483) has the molecular formula C12H6N2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 8-ethynylquinoline-7-carbonitrile.

Molecular Properties

Compound Name8-ethynylquinoline-7-carbonitrile
PubChem CID121226483
Molecular FormulaC12H6N2
Molecular Weight178.19 g/mol
Exact Mass178.05
IUPAC Name8-ethynylquinoline-7-carbonitrile
SMILESC#Cc1c(C#N)ccc2cccnc12
InChIInChI=1S/C12H6N2/c1-2-11-10(8-13)6-5-9-4-3-7-14-12(9)11/h1,3-7H
InChIKeyLZKKIHMNRJLBNQ-UHFFFAOYSA-N
XLogP2.09
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-aminoquinoline-7-carbonitrile
CID 13439027
quinoline-8-carbonitrile;trihydrochloride
CID 141468212
bis(cadmium(2+));bis(chromium(6+));octakis(oxygen(2-));tetrakis(1,10-phenanthroline);dihydrate
CID 139076364
iridium(3+);1,10-phenanthroline
CID 175702049
osmium;tris(1,10-phenanthroline)
CID 14251798
bis(1,10-phenanthroline);dihydrobromide
CID 70430219
CID 58385596
CID 58385596
europium;1,10-phenanthroline
CID 20606755
1,10-phenanthroline;samarium
CID 174616745
bis(1,10-phenanthroline);ruthenium
CID 15001085
iron(2+);bis(1,10-phenanthroline);dicyanide
CID 117059127
2-(quinolin-8-ylamino)benzonitrile
CID 28601412

Frequently Asked Questions

What is the IUPAC name of 8-ethynylquinoline-7-carbonitrile?
The IUPAC name of 8-ethynylquinoline-7-carbonitrile (CID 121226483) is 8-ethynylquinoline-7-carbonitrile.
What is the SMILES notation for 8-ethynylquinoline-7-carbonitrile?
The canonical SMILES for 8-ethynylquinoline-7-carbonitrile is C#Cc1c(C#N)ccc2cccnc12.
What is the InChIKey of 8-ethynylquinoline-7-carbonitrile?
The InChIKey is LZKKIHMNRJLBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N2/c1-2-11-10(8-13)6-5-9-4-3-7-14-12(9)11/h1,3-7H.
What are the key properties of 8-ethynylquinoline-7-carbonitrile?
8-ethynylquinoline-7-carbonitrile has a molecular weight of 178.19 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethynylquinoline-7-carbonitrile is sourced from PubChem (CID 121226483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).