5,6,7-trimethoxyisoquinoline-1-carbonitrile

C13H12N2O3 — CID 13311471

IUPAC5,6,7-trimethoxyisoquinoline-1-carbonitrile
SMILESCOc1cc2c(C#N)nccc2c(OC)c1OC
InChIInChI=1S/C13H12N2O3/c1-16-11-6-9-8(4-5-15-10(9)7-14)12(17-2)13(11)18-3/h4-6H,1-3H3
InChIKeyNRFGPFJDVFVUJC-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.13
Rot. Bonds3

About 5,6,7-trimethoxyisoquinoline-1-carbonitrile

5,6,7-trimethoxyisoquinoline-1-carbonitrile (PubChem CID 13311471) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 5,6,7-trimethoxyisoquinoline-1-carbonitrile.

Molecular Properties

Compound Name5,6,7-trimethoxyisoquinoline-1-carbonitrile
PubChem CID13311471
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name5,6,7-trimethoxyisoquinoline-1-carbonitrile
SMILESCOc1cc2c(C#N)nccc2c(OC)c1OC
InChIInChI=1S/C13H12N2O3/c1-16-11-6-9-8(4-5-15-10(9)7-14)12(17-2)13(11)18-3/h4-6H,1-3H3
InChIKeyNRFGPFJDVFVUJC-UHFFFAOYSA-N
XLogP2.13
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6,7-trimethoxyisoquinoline-1-carbonitrile?
The IUPAC name of 5,6,7-trimethoxyisoquinoline-1-carbonitrile (CID 13311471) is 5,6,7-trimethoxyisoquinoline-1-carbonitrile.
What is the SMILES notation for 5,6,7-trimethoxyisoquinoline-1-carbonitrile?
The canonical SMILES for 5,6,7-trimethoxyisoquinoline-1-carbonitrile is COc1cc2c(C#N)nccc2c(OC)c1OC.
What is the InChIKey of 5,6,7-trimethoxyisoquinoline-1-carbonitrile?
The InChIKey is NRFGPFJDVFVUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-16-11-6-9-8(4-5-15-10(9)7-14)12(17-2)13(11)18-3/h4-6H,1-3H3.
What are the key properties of 5,6,7-trimethoxyisoquinoline-1-carbonitrile?
5,6,7-trimethoxyisoquinoline-1-carbonitrile has a molecular weight of 244.25 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trimethoxyisoquinoline-1-carbonitrile is sourced from PubChem (CID 13311471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).