isoquinoline-3-carbonitrile

C10H6N2 — CID 5076808

IUPACisoquinoline-3-carbonitrile
SMILESN#Cc1cc2ccccc2cn1
InChIInChI=1S/C10H6N2/c11-6-10-5-8-3-1-2-4-9(8)7-12-10/h1-5,7H
InChIKeyGXXBVBVNGMCFIU-UHFFFAOYSA-N
MW154.17 g/mol
LogP2.11
Rot. Bonds

About isoquinoline-3-carbonitrile

isoquinoline-3-carbonitrile (PubChem CID 5076808) has the molecular formula C10H6N2 and a molecular weight of 154.17 g/mol. Its IUPAC name is isoquinoline-3-carbonitrile.

Molecular Properties

Compound Nameisoquinoline-3-carbonitrile
PubChem CID5076808
Molecular FormulaC10H6N2
Molecular Weight154.17 g/mol
Exact Mass154.05
IUPAC Nameisoquinoline-3-carbonitrile
SMILESN#Cc1cc2ccccc2cn1
InChIInChI=1S/C10H6N2/c11-6-10-5-8-3-1-2-4-9(8)7-12-10/h1-5,7H
InChIKeyGXXBVBVNGMCFIU-UHFFFAOYSA-N
XLogP2.11
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of isoquinoline-3-carbonitrile?
The IUPAC name of isoquinoline-3-carbonitrile (CID 5076808) is isoquinoline-3-carbonitrile.
What is the SMILES notation for isoquinoline-3-carbonitrile?
The canonical SMILES for isoquinoline-3-carbonitrile is N#Cc1cc2ccccc2cn1.
What is the InChIKey of isoquinoline-3-carbonitrile?
The InChIKey is GXXBVBVNGMCFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2/c11-6-10-5-8-3-1-2-4-9(8)7-12-10/h1-5,7H.
What are the key properties of isoquinoline-3-carbonitrile?
isoquinoline-3-carbonitrile has a molecular weight of 154.17 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline-3-carbonitrile is sourced from PubChem (CID 5076808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).