2-(4-propan-2-ylisoquinolin-7-yl)acetonitrile

C14H14N2 — CID 117300679

IUPAC2-(4-propan-2-ylisoquinolin-7-yl)acetonitrile
SMILESCC(C)c1cncc2cc(CC#N)ccc12
InChIInChI=1S/C14H14N2/c1-10(2)14-9-16-8-12-7-11(5-6-15)3-4-13(12)14/h3-4,7-10H,5H2,1-2H3
InChIKeyGTELMSNHRIADEU-UHFFFAOYSA-N
MW210.28 g/mol
LogP3.42
Rot. Bonds2

About 2-(4-propan-2-ylisoquinolin-7-yl)acetonitrile

2-(4-propan-2-ylisoquinolin-7-yl)acetonitrile (PubChem CID 117300679) has the molecular formula C14H14N2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 2-(4-propan-2-ylisoquinolin-7-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-propan-2-ylisoquinolin-7-yl)acetonitrile
PubChem CID117300679
Molecular FormulaC14H14N2
Molecular Weight210.28 g/mol
Exact Mass210.12
IUPAC Name2-(4-propan-2-ylisoquinolin-7-yl)acetonitrile
SMILESCC(C)c1cncc2cc(CC#N)ccc12
InChIInChI=1S/C14H14N2/c1-10(2)14-9-16-8-12-7-11(5-6-15)3-4-13(12)14/h3-4,7-10H,5H2,1-2H3
InChIKeyGTELMSNHRIADEU-UHFFFAOYSA-N
XLogP3.42
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylisoquinolin-7-yl)acetonitrile?
The IUPAC name of 2-(4-propan-2-ylisoquinolin-7-yl)acetonitrile (CID 117300679) is 2-(4-propan-2-ylisoquinolin-7-yl)acetonitrile.
What is the SMILES notation for 2-(4-propan-2-ylisoquinolin-7-yl)acetonitrile?
The canonical SMILES for 2-(4-propan-2-ylisoquinolin-7-yl)acetonitrile is CC(C)c1cncc2cc(CC#N)ccc12.
What is the InChIKey of 2-(4-propan-2-ylisoquinolin-7-yl)acetonitrile?
The InChIKey is GTELMSNHRIADEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2/c1-10(2)14-9-16-8-12-7-11(5-6-15)3-4-13(12)14/h3-4,7-10H,5H2,1-2H3.
What are the key properties of 2-(4-propan-2-ylisoquinolin-7-yl)acetonitrile?
2-(4-propan-2-ylisoquinolin-7-yl)acetonitrile has a molecular weight of 210.28 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylisoquinolin-7-yl)acetonitrile is sourced from PubChem (CID 117300679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).