1-tert-butylisoquinoline-8-carbonitrile

C14H14N2 — CID 168729947

IUPAC1-tert-butylisoquinoline-8-carbonitrile
SMILESCC(C)(C)c1nccc2cccc(C#N)c12
InChIInChI=1S/C14H14N2/c1-14(2,3)13-12-10(7-8-16-13)5-4-6-11(12)9-15/h4-8H,1-3H3
InChIKeyNZWIXNKZIBYCAX-UHFFFAOYSA-N
MW210.28 g/mol
LogP3.40
Rot. Bonds

About 1-tert-butylisoquinoline-8-carbonitrile

1-tert-butylisoquinoline-8-carbonitrile (PubChem CID 168729947) has the molecular formula C14H14N2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 1-tert-butylisoquinoline-8-carbonitrile.

Molecular Properties

Compound Name1-tert-butylisoquinoline-8-carbonitrile
PubChem CID168729947
Molecular FormulaC14H14N2
Molecular Weight210.28 g/mol
Exact Mass210.12
IUPAC Name1-tert-butylisoquinoline-8-carbonitrile
SMILESCC(C)(C)c1nccc2cccc(C#N)c12
InChIInChI=1S/C14H14N2/c1-14(2,3)13-12-10(7-8-16-13)5-4-6-11(12)9-15/h4-8H,1-3H3
InChIKeyNZWIXNKZIBYCAX-UHFFFAOYSA-N
XLogP3.40
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylisoquinoline-8-carbonitrile?
The IUPAC name of 1-tert-butylisoquinoline-8-carbonitrile (CID 168729947) is 1-tert-butylisoquinoline-8-carbonitrile.
What is the SMILES notation for 1-tert-butylisoquinoline-8-carbonitrile?
The canonical SMILES for 1-tert-butylisoquinoline-8-carbonitrile is CC(C)(C)c1nccc2cccc(C#N)c12.
What is the InChIKey of 1-tert-butylisoquinoline-8-carbonitrile?
The InChIKey is NZWIXNKZIBYCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2/c1-14(2,3)13-12-10(7-8-16-13)5-4-6-11(12)9-15/h4-8H,1-3H3.
What are the key properties of 1-tert-butylisoquinoline-8-carbonitrile?
1-tert-butylisoquinoline-8-carbonitrile has a molecular weight of 210.28 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylisoquinoline-8-carbonitrile is sourced from PubChem (CID 168729947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).