4-propan-2-ylisoquinoline-1-carbonitrile

C13H12N2 — CID 59856285

IUPAC4-propan-2-ylisoquinoline-1-carbonitrile
SMILESCC(C)c1cnc(C#N)c2ccccc12
InChIInChI=1S/C13H12N2/c1-9(2)12-8-15-13(7-14)11-6-4-3-5-10(11)12/h3-6,8-9H,1-2H3
InChIKeyDNDNRQLOVAEQIE-UHFFFAOYSA-N
MW196.25 g/mol
LogP3.23
Rot. Bonds1

About 4-propan-2-ylisoquinoline-1-carbonitrile

4-propan-2-ylisoquinoline-1-carbonitrile (PubChem CID 59856285) has the molecular formula C13H12N2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-propan-2-ylisoquinoline-1-carbonitrile.

Molecular Properties

Compound Name4-propan-2-ylisoquinoline-1-carbonitrile
PubChem CID59856285
Molecular FormulaC13H12N2
Molecular Weight196.25 g/mol
Exact Mass196.10
IUPAC Name4-propan-2-ylisoquinoline-1-carbonitrile
SMILESCC(C)c1cnc(C#N)c2ccccc12
InChIInChI=1S/C13H12N2/c1-9(2)12-8-15-13(7-14)11-6-4-3-5-10(11)12/h3-6,8-9H,1-2H3
InChIKeyDNDNRQLOVAEQIE-UHFFFAOYSA-N
XLogP3.23
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylisoquinoline-1-carbonitrile?
The IUPAC name of 4-propan-2-ylisoquinoline-1-carbonitrile (CID 59856285) is 4-propan-2-ylisoquinoline-1-carbonitrile.
What is the SMILES notation for 4-propan-2-ylisoquinoline-1-carbonitrile?
The canonical SMILES for 4-propan-2-ylisoquinoline-1-carbonitrile is CC(C)c1cnc(C#N)c2ccccc12.
What is the InChIKey of 4-propan-2-ylisoquinoline-1-carbonitrile?
The InChIKey is DNDNRQLOVAEQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2/c1-9(2)12-8-15-13(7-14)11-6-4-3-5-10(11)12/h3-6,8-9H,1-2H3.
What are the key properties of 4-propan-2-ylisoquinoline-1-carbonitrile?
4-propan-2-ylisoquinoline-1-carbonitrile has a molecular weight of 196.25 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylisoquinoline-1-carbonitrile is sourced from PubChem (CID 59856285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).