1-propan-2-yloxyisoquinoline-6-carbonitrile

C13H12N2O — CID 154519195

IUPAC1-propan-2-yloxyisoquinoline-6-carbonitrile
SMILESCC(C)Oc1nccc2cc(C#N)ccc12
InChIInChI=1S/C13H12N2O/c1-9(2)16-13-12-4-3-10(8-14)7-11(12)5-6-15-13/h3-7,9H,1-2H3
InChIKeyMLTLMWKYMLRMJK-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.89
Rot. Bonds2

About 1-propan-2-yloxyisoquinoline-6-carbonitrile

1-propan-2-yloxyisoquinoline-6-carbonitrile (PubChem CID 154519195) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 1-propan-2-yloxyisoquinoline-6-carbonitrile.

Molecular Properties

Compound Name1-propan-2-yloxyisoquinoline-6-carbonitrile
PubChem CID154519195
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name1-propan-2-yloxyisoquinoline-6-carbonitrile
SMILESCC(C)Oc1nccc2cc(C#N)ccc12
InChIInChI=1S/C13H12N2O/c1-9(2)16-13-12-4-3-10(8-14)7-11(12)5-6-15-13/h3-7,9H,1-2H3
InChIKeyMLTLMWKYMLRMJK-UHFFFAOYSA-N
XLogP2.89
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-propan-2-yloxyisoquinoline-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yloxyisoquinoline-6-carbonitrile?
The IUPAC name of 1-propan-2-yloxyisoquinoline-6-carbonitrile (CID 154519195) is 1-propan-2-yloxyisoquinoline-6-carbonitrile.
What is the SMILES notation for 1-propan-2-yloxyisoquinoline-6-carbonitrile?
The canonical SMILES for 1-propan-2-yloxyisoquinoline-6-carbonitrile is CC(C)Oc1nccc2cc(C#N)ccc12.
What is the InChIKey of 1-propan-2-yloxyisoquinoline-6-carbonitrile?
The InChIKey is MLTLMWKYMLRMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c1-9(2)16-13-12-4-3-10(8-14)7-11(12)5-6-15-13/h3-7,9H,1-2H3.
What are the key properties of 1-propan-2-yloxyisoquinoline-6-carbonitrile?
1-propan-2-yloxyisoquinoline-6-carbonitrile has a molecular weight of 212.25 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yloxyisoquinoline-6-carbonitrile is sourced from PubChem (CID 154519195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).